1.0 2010-04-08 22:09:46 UTC 2025-11-18 23:30:16 UTC FDB011688 Cyclolinopeptide E Constituent of Linum usitatissimum (flax). Cyclolinopeptide E is found in tea. C51H76N8O9S 977.28 976.545597233 6,21-dibenzyl-9-(butan-2-yl)-12-(2-methanesulfinylethyl)-3,15-bis(2-methylpropyl)-18-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 6,21-dibenzyl-18-isopropyl-12-(2-methanesulfinylethyl)-3,15-bis(2-methylpropyl)-9-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 222527-67-5 CCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCS(C)=O)NC1=O)C(C)C InChI=1S/C51H76N8O9S/c1-10-33(8)43-50(66)52-36(23-25-69(9)68)44(60)53-38(27-31(4)5)46(62)57-42(32(6)7)49(65)56-40(29-35-20-15-12-16-21-35)51(67)59-24-17-22-41(59)48(64)55-37(26-30(2)3)45(61)54-39(47(63)58-43)28-34-18-13-11-14-19-34/h11-16,18-21,30-33,36-43H,10,17,22-29H2,1-9H3,(H,52,66)(H,53,60)(H,54,61)(H,55,64)(H,56,65)(H,57,62)(H,58,63) IWEUOAFIXUXUNB-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Cyclic peptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds Alpha amino acids and derivatives Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Cyclic carboximidic acids Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Polyols Propargyl-type 1,3-dipolar organic compounds Pyrrolidines Sulfinyl compounds Sulfoxides Tertiary carboxylic acid amides Alpha-amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Cyclic alpha peptide Cyclic carboximidic acid Hydrocarbon derivative Lactam Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Polyol Propargyl-type 1,3-dipolar organic compound Pyrrolidine Sulfinyl compound Sulfoxide Tertiary carboxylic acid amide logp 2.72 ALOGPS logs -4.37 ALOGPS solubility 4.15e-02 g/l ALOGPS logp 2.3 ChemAxon pka_strongest_acidic 11.48 ChemAxon pka_strongest_basic -3 ChemAxon iupac 6,21-dibenzyl-9-(butan-2-yl)-12-(2-methanesulfinylethyl)-3,15-bis(2-methylpropyl)-18-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone ChemAxon average_mass 977.28 ChemAxon mono_mass 976.545597233 ChemAxon smiles CCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCS(C)=O)NC1=O)C(C)C ChemAxon formula C51H76N8O9S ChemAxon inchi InChI=1S/C51H76N8O9S/c1-10-33(8)43-50(66)52-36(23-25-69(9)68)44(60)53-38(27-31(4)5)46(62)57-42(32(6)7)49(65)56-40(29-35-20-15-12-16-21-35)51(67)59-24-17-22-41(59)48(64)55-37(26-30(2)3)45(61)54-39(47(63)58-43)28-34-18-13-11-14-19-34/h11-16,18-21,30-33,36-43H,10,17,22-29H2,1-9H3,(H,52,66)(H,53,60)(H,54,61)(H,55,64)(H,56,65)(H,57,62)(H,58,63) ChemAxon inchikey IWEUOAFIXUXUNB-UHFFFAOYSA-N ChemAxon polar_surface_area 241.08 ChemAxon refractivity 264.09 ChemAxon polarizability 105.17 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 46470 Specdb::MsMs 46471 Specdb::MsMs 46472 Specdb::MsMs 145581 Specdb::MsMs 145582 Specdb::MsMs 145583 Specdb::MsMs 3605257 Specdb::MsMs 3605258 Specdb::MsMs 3605259 Specdb::MsMs 3605260 Specdb::MsMs 3605261 Specdb::MsMs 3605262 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442