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

Systemtic Name: 1-[[19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[6-azanyl-1-[(1-azanyl-1-oxidanylidene-propan-2-yl)amino]-1-oxidanylidene-hexan-2-yl]pyrrolidine-2-carboxamide Openeye Name: N-[5-amino-1-[(2-amino-1-methyl-2-oxo-ethyl)carbamoyl]pentyl]-1-[19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide CAS Name: 1-[[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[6-amino-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxohexan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: 1-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[6-amino-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide Traditional Name: 1-[19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[5-amino-1-[(2-amino-2-keto-1-methyl-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide Formula: C47H67N13O12S2 MolecularWeight: 1070.24478

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N

Isomeric SMILES

CC(C(=O)N)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N

InChI

InChI=1S/C47H67N13O12S2/c1-25(39(52)64)53-41(66)30(10-5-6-18-48)55-46(71)36-11-7-19-60(36)47(72)35-24-74-73-23-29(49)40(65)56-32(21-27-12-14-28(61)15-13-27)44(69)57-33(20-26-8-3-2-4-9-26)43(68)54-31(16-17-37(50)62)42(67)58-34(22-38(51)63)45(70)59-35/h2-4,8-9,12-15,25,29-36,61H,5-7,10-11,16-24,48-49H2,1H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,66)(H,54,68)(H,55,71)(H,56,65)(H,57,69)(H,58,67)(H,59,70)