1-[[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-[1-[(1-azanyl-1-oxidanylidene-propan-2-yl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: 1-[[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-[1-[(1-azanyl-1-oxidanylidene-propan-2-yl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide Openeye Name: N-[1-[(2-amino-1-methyl-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]-1-[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-[[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-[1-[(1-amino-1-oxopropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: 1-[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-[1-[(1-amino-1-oxopropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: 1-[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-[1-[(2-amino-2-keto-1-methyl-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide Formula: C47H66N14O12S2 MolecularWeight: 1083.24354

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C2CSSCCC(=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

Isomeric SMILES

CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C2CSSCCC(=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

InChI

InChI=1S/C47H66N14O12S2/c1-25(39(50)66)54-40(67)29(9-5-18-53-47(51)52)57-45(72)35-10-6-19-61(35)46(73)34-24-75-74-20-17-38(65)55-31(22-27-11-13-28(62)14-12-27)42(69)58-32(21-26-7-3-2-4-8-26)43(70)56-30(15-16-36(48)63)41(68)59-33(23-37(49)64)44(71)60-34/h2-4,7-8,11-14,25,29-35,62H,5-6,9-10,15-24H2,1H3,(H2,48,63)(H2,49,64)(H2,50,66)(H,54,67)(H,55,65)(H,56,70)(H,57,72)(H,58,69)(H,59,68)(H,60,71)(H4,51,52,53)