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

Systemtic Name: (2S)-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-1-[[(3R,6S,9S,12S,15S)-6-(2-azanyl-2-oxidanylidene-ethyl)-9-(3-azanyl-3-oxidanylidene-propyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-16-methyl-5,8,11,14,17-pentakis(oxidanylidene)-1-thia-4,7,10,13,16-pentazacycloicos-3-yl]carbonyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxo-ethyl)-9-(3-amino-3-oxo-propyl)-15-[(4-hydroxyphenyl)methyl]-16-methyl-12-[(1S)-1-methylpropyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-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-[[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-16-methyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloeicos-3-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-16-methyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-keto-ethyl)-9-(3-amino-3-keto-propyl)-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaketo-16-methyl-12-[(1S)-1-methylpropyl]-1-thia-4,7,10,13,16-pentazacycloeicosane-3-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide Formula: C45H69N11O12S MolecularWeight: 988.16086

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCCCC(=O)N(C(C(=O)N1)CC2=CC=C(C=C2)O)C)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)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N([C@H](C(=O)N1)CC2=CC=C(C=C2)O)C)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/C45H69N11O12S/c1-6-25(4)38-44(67)50-28(15-16-34(46)58)40(63)51-30(21-35(47)59)41(64)53-31(23-69-18-8-10-37(61)55(5)33(43(66)54-38)20-26-11-13-27(57)14-12-26)45(68)56-17-7-9-32(56)42(65)52-29(19-24(2)3)39(62)49-22-36(48)60/h11-14,24-25,28-33,38,57H,6-10,15-23H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,67)(H,51,63)(H,52,65)(H,53,64)(H,54,66)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1