(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-azanylbutyl)-19-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-methyl-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonylamino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-azanylbutyl)-19-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-methyl-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonylamino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-methyl-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-16-benzyl-7-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-methyl-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]amino]-3-methyl-butyric acid Formula: C45H64N10O13S2 MolecularWeight: 1017.17886

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)NC(C(C)C)C(=O)O)CC3=CC=C(C=C3)O)CCCCN

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)O)CC3=CC=C(C=C3)O)CCCCN

InChI

InChI=1S/C45H64N10O13S2/c1-23(2)36(45(67)68)55-44(66)34-22-70-69-21-33(53-42(64)32(20-35(57)58)50-37(59)24(3)47)43(65)52-30(18-26-10-6-5-7-11-26)40(62)48-25(4)38(60)49-29(12-8-9-17-46)39(61)51-31(41(63)54-34)19-27-13-15-28(56)16-14-27/h5-7,10-11,13-16,23-25,29-34,36,56H,8-9,12,17-22,46-47H2,1-4H3,(H,48,62)(H,49,60)(H,50,59)(H,51,61)(H,52,65)(H,53,64)(H,54,63)(H,55,66)(H,57,58)(H,67,68)/t24-,25-,29-,30-,31-,32-,33-,34-,36-/m0/s1