1.0 2010-04-08 22:09:33 UTC 2019-11-26 03:04:44 UTC FDB011257 Glycylalanylprolylmethionylphenylalanylvalinamide Isolated from the pedal ganglion of Mytilus edulis (blue mussel). Glycylalanylprolylmethionylphenylalanylvalinamide is found in mollusks. C29H45N7O6S 619.776 619.315202897 2-{2-[2-({1-[2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide 2-{2-[2-({1-[2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide 115525-99-0 CSCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(N)=O InChI=1S/C29H45N7O6S/c1-17(2)24(25(31)38)35-27(40)21(15-19-9-6-5-7-10-19)34-26(39)20(12-14-43-4)33-28(41)22-11-8-13-36(22)29(42)18(3)32-23(37)16-30/h5-7,9-10,17-18,20-22,24H,8,11-16,30H2,1-4H3,(H2,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,40) WSOXREPRCVQMSJ-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 carboxylic acid amides Proline and derivatives Pyrrolidinecarboxamides Secondary carboxylic acid amides Sulfenyl compounds Tertiary carboxylic acid amides Valine and derivatives 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 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 0.67 ALOGPS logs -4.41 ALOGPS solubility 2.39e-02 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 11.87 ChemAxon pka_strongest_basic 7.84 ChemAxon iupac 2-{2-[2-({1-[2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide ChemAxon average_mass 619.776 ChemAxon mono_mass 619.315202897 ChemAxon smiles CSCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(N)=O ChemAxon formula C29H45N7O6S ChemAxon inchi InChI=1S/C29H45N7O6S/c1-17(2)24(25(31)38)35-27(40)21(15-19-9-6-5-7-10-19)34-26(39)20(12-14-43-4)33-28(41)22-11-8-13-36(22)29(42)18(3)32-23(37)16-30/h5-7,9-10,17-18,20-22,24H,8,11-16,30H2,1-4H3,(H2,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,40) ChemAxon inchikey WSOXREPRCVQMSJ-UHFFFAOYSA-N ChemAxon polar_surface_area 205.82 ChemAxon refractivity 162.7 ChemAxon polarizability 64.32 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 7 ChemAxon donor_count 6 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 84966 Specdb::MsMs 84967 Specdb::MsMs 84968 Specdb::MsMs 146952 Specdb::MsMs 146953 Specdb::MsMs 146954 Specdb::MsMs 2303994 Specdb::MsMs 2303995 Specdb::MsMs 2303996 Specdb::MsMs 2657845 Specdb::MsMs 2657846 Specdb::MsMs 2657847 Specdb::CMs 23032 Specdb::NmrOneD 119058 Specdb::NmrOneD 119059 Specdb::NmrOneD 119060 Specdb::NmrOneD 119061 Specdb::NmrOneD 119062 Specdb::NmrOneD 119063 Specdb::NmrOneD 119064 Specdb::NmrOneD 119065 Specdb::NmrOneD 119066 Specdb::NmrOneD 119067 Specdb::NmrOneD 119068 Specdb::NmrOneD 119069 Specdb::NmrOneD 119070 Specdb::NmrOneD 119071 Specdb::NmrOneD 119072 Specdb::NmrOneD 119073 Specdb::NmrOneD 119074 Specdb::NmrOneD 119075 Specdb::NmrOneD 119076 Specdb::NmrOneD 119077 HMDB33241 #<Reference:0x000055ce319d67c8> Mollusks Unknown generic 6447