tert-butyl N-[1-[4-(aminomethyl)-4-azanyl-1-[2,6-bis(azanyl)hexanoyl-(3-oxidanylpentanoyl)carbamoyl]-5-cyclohexyl-1-methyl-piperidin-1-ium-2-yl]-3-(4H-imidazol-4-yl)-1-oxidanylidene-propan-2-yl]-N-(2-azanyl-3-phenyl-propanoyl)carbamate

Systemtic Name: tert-butyl N-[1-[4-(aminomethyl)-4-azanyl-1-[2,6-bis(azanyl)hexanoyl-(3-oxidanylpentanoyl)carbamoyl]-5-cyclohexyl-1-methyl-piperidin-1-ium-2-yl]-3-(4H-imidazol-4-yl)-1-oxidanylidene-propan-2-yl]-N-(2-azanyl-3-phenyl-propanoyl)carbamate Openeye Name: tert-butyl N-[2-[4-amino-4-(aminomethyl)-5-cyclohexyl-1-[2,6-diaminohexanoyl(3-hydroxypentanoyl)carbamoyl]-1-methyl-piperidin-1-ium-2-yl]-1-(4H-imidazol-4-ylmethyl)-2-oxo-ethyl]-N-(2-amino-3-phenyl-propanoyl)carbamate CAS Name: N-[1-[4-amino-4-(aminomethyl)-5-cyclohexyl-1-[[(2,6-diamino-1-oxohexyl)-(3-hydroxy-1-oxopentyl)amino]-oxomethyl]-1-methyl-2-piperidin-1-iumyl]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-N-(2-amino-1-oxo-3-phenylpropyl)carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[1-[4-amino-4-(aminomethyl)-5-cyclohexyl-1-[2,6-diaminohexanoyl(3-hydroxypentanoyl)carbamoyl]-1-methylpiperidin-1-ium-2-yl]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-N-(2-amino-3-phenylpropanoyl)carbamate Traditional Name: N-[2-[4-amino-4-(aminomethyl)-5-cyclohexyl-1-[2,6-diaminohexanoyl(3-hydroxypentanoyl)carbamoyl]-1-methyl-piperidin-1-ium-2-yl]-1-(4H-imidazol-4-ylmethyl)-2-keto-ethyl]-N-phenylalanyl-carbamic acid tert-butyl ester Formula: C45H73N10O8+ MolecularWeight: 882.12332

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(=O)N(C(=O)C(CCCCN)N)C(=O)[N+]1(CC(C(CC1C(=O)C(CC2C=NC=N2)N(C(=O)C(CC3=CC=CC=C3)N)C(=O)OC(C)(C)C)(CN)N)C4CCCCC4)C)O

Isomeric SMILES

CCC(CC(=O)N(C(=O)C(CCCCN)N)C(=O)[N+]1(CC(C(CC1C(=O)C(CC2C=NC=N2)N(C(=O)C(CC3=CC=CC=C3)N)C(=O)OC(C)(C)C)(CN)N)C4CCCCC4)C)O

InChI

InChI=1S/C45H73N10O8/c1-6-32(56)23-38(57)54(40(59)34(48)19-13-14-20-46)42(61)55(5)26-33(30-17-11-8-12-18-30)45(50,27-47)24-37(55)39(58)36(22-31-25-51-28-52-31)53(43(62)63-44(2,3)4)41(60)35(49)21-29-15-9-7-10-16-29/h7,9-10,15-16,25,28,30-37,56H,6,8,11-14,17-24,26-27,46-50H2,1-5H3/q+1