(2S)-N-[(2S)-6-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-hexan-2-yl]-1-[[(4R,7S,10S,13R,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-N-[(2S)-6-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-hexan-2-yl]-1-[[(4R,7S,10S,13R,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(4R,7S,10S,13R,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13-benzyl-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide CAS Name: (2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[[(4R,7S,10S,13R,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13R,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(4R,7S,10S,13R,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-13-benzyl-6,9,12,15,18-pentaketo-20,20-dimethyl-16-p-anisyl-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-5-amino-1-[(2-amino-2-keto-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide Formula: C49H71N13O12S2 MolecularWeight: 1098.29794

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)OC)N)C

Isomeric SMILES

CC1([C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)OC)N)C

InChI

InChI=1S/C49H71N13O12S2/c1-49(2)40(54)47(72)60-33(23-28-14-16-29(74-3)17-15-28)44(69)58-32(22-27-10-5-4-6-11-27)43(68)56-31(18-19-37(51)63)42(67)59-34(24-38(52)64)45(70)61-35(26-75-76-49)48(73)62-21-9-13-36(62)46(71)57-30(12-7-8-20-50)41(66)55-25-39(53)65/h4-6,10-11,14-17,30-36,40H,7-9,12-13,18-26,50,54H2,1-3H3,(H2,51,63)(H2,52,64)(H2,53,65)(H,55,66)(H,56,68)(H,57,71)(H,58,69)(H,59,67)(H,60,72)(H,61,70)/t30-,31-,32+,33-,34-,35-,36-,40+/m0/s1