N-[6-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-hexan-2-yl]-1-[[19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-(cyclohexylmethyl)-16-[(4-oxidanylcyclohexyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-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-[[19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-(cyclohexylmethyl)-16-[(4-oxidanylcyclohexyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide Openeye Name: 1-[19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13-(cyclohexylmethyl)-16-[(4-hydroxycyclohexyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide CAS Name: N-[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-(cyclohexylmethyl)-16-[(4-hydroxycyclohexyl)methyl]-6,9,12,15,18-pentaoxo-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-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-(cyclohexylmethyl)-16-[(4-hydroxycyclohexyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide Traditional Name: 1-[19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-13-(cyclohexylmethyl)-16-[(4-hydroxycyclohexyl)methyl]-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-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide Formula: C46H77N13O12S2 MolecularWeight: 1068.31348

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CC2C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)CC3CCC(CC3)O)N)C(=O)N4CCCC4C(=O)NC(CCCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

Isomeric SMILES

C1CCC(CC1)CC2C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)CC3CCC(CC3)O)N)C(=O)N4CCCC4C(=O)NC(CCCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

InChI

InChI=1S/C46H77N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h25-35,60H,1-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)