1.0 2010-04-08 22:09:33 UTC 2019-11-26 03:04:44 UTC FDB011259 Glycylserylprolylmethionylphenylalanylvalinamide Isolated from Mytilus edulis (blue mussel). Glycylserylprolylmethionylphenylalanylvalinamide is found in mollusks. Glycylserylprolylmethionylphenylalanylvalinamide C29H45N7O7S 635.775 635.310117519 2-{2-[2-({1-[2-(2-aminoacetamido)-3-hydroxypropanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide 2-{2-[2-({1-[2-(2-aminoacetamido)-3-hydroxypropanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide 115525-98-9 CSCCC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(N)=O InChI=1S/C29H45N7O7S/c1-17(2)24(25(31)39)35-27(41)20(14-18-8-5-4-6-9-18)34-26(40)19(11-13-44-3)33-28(42)22-10-7-12-36(22)29(43)21(16-37)32-23(38)15-30/h4-6,8-9,17,19-22,24,37H,7,10-16,30H2,1-3H3,(H2,31,39)(H,32,38)(H,33,42)(H,34,40)(H,35,41) CVXWKHQDFPDLTM-UHFFFAOYSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Oligopeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds Alpha amino acid amides Amphetamines and derivatives Azacyclic compounds Carbonyl compounds Dialkylthioethers Hydrocarbon derivatives Methionine and derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids and derivatives N-acylpyrrolidines Organic oxides Organopnictogen compounds Phenylalanine and derivatives Primary alcohols Primary carboxylic acid amides Proline and derivatives Pyrrolidinecarboxamides Secondary carboxylic acid amides Sulfenyl compounds Tertiary carboxylic acid amides Valine and derivatives Alcohol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid or derivatives Amphetamine or derivatives Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Dialkylthioether Fatty acyl Fatty amide Hydrocarbon derivative Methionine or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-amine N-acylpyrrolidine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Phenylalanine or derivatives Primary alcohol Primary aliphatic amine Primary amine Primary carboxylic acid amide Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary carboxylic acid amide Sulfenyl compound Tertiary carboxylic acid amide Thioether Valine or derivatives logp -0.33 ALOGPS logs -4.21 ALOGPS solubility 3.92e-02 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 11.66 ChemAxon pka_strongest_basic 7.84 ChemAxon iupac 2-{2-[2-({1-[2-(2-aminoacetamido)-3-hydroxypropanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide ChemAxon average_mass 635.775 ChemAxon mono_mass 635.310117519 ChemAxon smiles CSCCC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(N)=O ChemAxon formula C29H45N7O7S ChemAxon inchi InChI=1S/C29H45N7O7S/c1-17(2)24(25(31)39)35-27(41)20(14-18-8-5-4-6-9-18)34-26(40)19(11-13-44-3)33-28(42)22-10-7-12-36(22)29(43)21(16-37)32-23(38)15-30/h4-6,8-9,17,19-22,24,37H,7,10-16,30H2,1-3H3,(H2,31,39)(H,32,38)(H,33,42)(H,34,40)(H,35,41) ChemAxon inchikey CVXWKHQDFPDLTM-UHFFFAOYSA-N ChemAxon polar_surface_area 226.05 ChemAxon refractivity 164.25 ChemAxon polarizability 65.37 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 8 ChemAxon donor_count 7 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14782 Specdb::CMs 594467 Specdb::CMs 594468 Specdb::CMs 594469 Specdb::CMs 594470 Specdb::CMs 594471 Specdb::CMs 594472 Specdb::CMs 594473 Specdb::CMs 594474 Specdb::CMs 594475 Specdb::CMs 594476 Specdb::CMs 594477 Specdb::CMs 594478 Specdb::CMs 594479 Specdb::CMs 594480 Specdb::CMs 793253 Specdb::MsMs 75066 Specdb::MsMs 75067 Specdb::MsMs 75068 Specdb::MsMs 134619 Specdb::MsMs 134620 Specdb::MsMs 134621 Specdb::MsMs 2722239 Specdb::MsMs 2722240 Specdb::MsMs 2722241 Specdb::MsMs 2959638 Specdb::MsMs 2959639 Specdb::MsMs 2959640 Specdb::NmrOneD 119078 Specdb::NmrOneD 119079 Specdb::NmrOneD 119080 Specdb::NmrOneD 119081 Specdb::NmrOneD 119082 Specdb::NmrOneD 119083 Specdb::NmrOneD 119084 Specdb::NmrOneD 119085 Specdb::NmrOneD 119086 Specdb::NmrOneD 119087 Specdb::NmrOneD 119088 Specdb::NmrOneD 119089 Specdb::NmrOneD 119090 Specdb::NmrOneD 119091 Specdb::NmrOneD 119092 Specdb::NmrOneD 119093 Specdb::NmrOneD 119094 Specdb::NmrOneD 119095 Specdb::NmrOneD 119096 Specdb::NmrOneD 119097 HMDB33242 #<Reference:0x000055ce3243abb0> Mollusks Unknown generic 6447