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

Systemtic Name: 1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide Openeye Name: 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[[2-(dimethylamino)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide CAS Name: 1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S)-1-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[[2-(dimethylamino)-2-keto-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide Formula: C45H70N12O12S2 MolecularWeight: 1035.2405

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N(C)C)CC(=O)N)CCC(=O)N

Isomeric SMILES

CC[C@H](C)C1C(=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=C(C=C2)O)N)C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N(C)C)CC(=O)N)CCC(=O)N

InChI

InChI=1S/C45H70N12O12S2/c1-7-24(4)37-44(68)50-28(14-15-34(47)59)40(64)52-31(19-35(48)60)41(65)54-32(22-71-70-21-27(46)38(62)51-30(42(66)55-37)18-25-10-12-26(58)13-11-25)45(69)57-16-8-9-33(57)43(67)53-29(17-23(2)3)39(63)49-20-36(61)56(5)6/h10-13,23-24,27-33,37,58H,7-9,14-22,46H2,1-6H3,(H2,47,59)(H2,48,60)(H,49,63)(H,50,68)(H,51,62)(H,52,64)(H,53,67)(H,54,65)(H,55,66)/t24-,27-,28-,29-,30-,31-,32-,33?,37?/m0/s1