(2S)-1-[[(4R,7S,10S,16S,19R)-19-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]-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-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[[(4R,7S,10S,16S,19R)-19-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]-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-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(4R,7S,10S,16S,19R)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]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-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide CAS Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[[(4R,7S,10S,16S,19R)-7-(2-amino-2-oxoethyl)-19-[[2-[[2-[(2-amino-1-oxoethyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-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]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(4R,7S,10S,16S,19R)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]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-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(4R,7S,10S,16S,19R)-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-19-[[2-[[2-(glycylamino)acetyl]amino]acetyl]amino]-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-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide Formula: C49H75N15O15S2 MolecularWeight: 1178.3413

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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)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)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)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

InChI

InChI=1S/C49H75N15O15S2/c1-5-25(4)41-48(78)58-28(12-13-35(51)66)43(73)60-31(17-36(52)67)44(74)62-33(49(79)64-14-6-7-34(64)47(77)61-29(15-24(2)3)42(72)56-19-37(53)68)23-81-80-22-32(57-40(71)21-55-39(70)20-54-38(69)18-50)46(76)59-30(45(75)63-41)16-26-8-10-27(65)11-9-26/h8-11,24-25,28-34,41,65H,5-7,12-23,50H2,1-4H3,(H2,51,66)(H2,52,67)(H2,53,68)(H,54,69)(H,55,70)(H,56,72)(H,57,71)(H,58,78)(H,59,76)(H,60,73)(H,61,77)(H,62,74)(H,63,75)/t25-,28-,29-,30-,31-,32-,33-,34-,41?/m0/s1