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

Systemtic Name: (4R,7S,10R,13S,16R)-7-(2-azanyl-2-oxidanylidene-ethyl)-N-[1-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Openeye Name: (4R,7S,10R,13S,16R)-7-(2-amino-2-oxo-ethyl)-N-[2-[[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-N-methyl-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide CAS Name: (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide IUPAC Name: (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Traditional Name: (4R,7S,10R,13S,16R)-7-(2-amino-2-keto-ethyl)-N-[2-[[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methyl-ethyl]-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-N-methyl-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide Formula: C42H65N11O12S2 MolecularWeight: 980.162

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(C)C(C)C(=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](CSSCCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(C)C(C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

InChI

InChI=1S/C42H65N11O12S2/c1-7-22(4)35-41(64)48-26(12-13-31(43)55)38(61)50-29(18-32(44)56)39(62)51-30(42(65)53(6)23(5)36(59)49-27(16-21(2)3)37(60)46-19-33(45)57)20-67-66-15-14-34(58)47-28(40(63)52-35)17-24-8-10-25(54)11-9-24/h8-11,21-23,26-30,35,54H,7,12-20H2,1-6H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,60)(H,47,58)(H,48,64)(H,49,59)(H,50,61)(H,51,62)(H,52,63)/t22-,23?,26+,27-,28+,29-,30-,35-/m0/s1