(2S,5R)-1-[[(4R,7S,10S,13S,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]-3,3-dimethyl-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]-5-tert-butyl-pyrrolidine-2-carboxamide

Systemtic Name: (2S,5R)-1-[[(4R,7S,10S,13S,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]-3,3-dimethyl-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]-5-tert-butyl-pyrrolidine-2-carboxamide Openeye Name: (2S,5R)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-3,3-dimethyl-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]-5-tert-butyl-pyrrolidine-2-carboxamide CAS Name: (2S,5R)-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-5-tert-butyl-2-pyrrolidinecarboxamide IUPAC Name: (2S,5R)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-3,3-dimethyl-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]-5-tert-butylpyrrolidine-2-carboxamide Traditional Name: (2S,5R)-1-[(4R,7S,10S,13S,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-3,3-dimethyl-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]-5-tert-butyl-pyrrolidine-2-carboxamide Formula: C49H78N12O12S2 MolecularWeight: 1091.34682

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(SSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)(C)C)C(=O)N3C(CCC3C(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](C(SSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)(C)C)C(=O)N3[C@@H](CC[C@@H]3C(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/C49H78N12O12S2/c1-10-25(4)38-46(72)55-29(15-18-35(51)63)42(68)57-32(21-36(52)64)44(70)60-39(49(8,9)75-74-23-28(50)40(66)56-31(43(69)59-38)20-26-11-13-27(62)14-12-26)47(73)61-33(16-17-34(61)48(5,6)7)45(71)58-30(19-24(2)3)41(67)54-22-37(53)65/h11-14,24-25,28-34,38-39,62H,10,15-23,50H2,1-9H3,(H2,51,63)(H2,52,64)(H2,53,65)(H,54,67)(H,55,72)(H,56,66)(H,57,68)(H,58,71)(H,59,69)(H,60,70)/t25-,28-,29-,30-,31-,32-,33-,34+,38-,39+/m0/s1