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

Systemtic Name: N-[6-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-hexan-2-yl]-1-[[7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-16-[(4-hydroxyphenyl)methyl]-19-oxidanyl-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide Openeye Name: N-[5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]-1-[7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13-benzyl-19-hydroxy-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: N-[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name: N-[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide Traditional Name: N-[5-amino-1-[(2-amino-2-keto-ethyl)carbamoyl]pentyl]-1-[7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-13-benzyl-19-hydroxy-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]pyrrolidine-2-carboxamide Formula: C46H64N12O13S2 MolecularWeight: 1057.20296

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=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)O)C(=O)NC(CCCCN)C(=O)NCC(=O)N

Isomeric SMILES

C1CC(N(C1)C(=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)O)C(=O)NC(CCCCN)C(=O)NCC(=O)N

InChI

InChI=1S/C46H64N12O13S2/c47-17-5-4-9-28(39(64)51-22-38(50)63)53-44(69)34-10-6-18-58(34)46(71)33-23-72-73-24-35(60)45(70)56-31(20-26-11-13-27(59)14-12-26)42(67)54-30(19-25-7-2-1-3-8-25)41(66)52-29(15-16-36(48)61)40(65)55-32(21-37(49)62)43(68)57-33/h1-3,7-8,11-14,28-35,59-60H,4-6,9-10,15-24,47H2,(H2,48,61)(H2,49,62)(H2,50,63)(H,51,64)(H,52,66)(H,53,69)(H,54,67)(H,55,65)(H,56,70)(H,57,68)