tert-butyl 4-azanyl-3-[[2,4-bis(azanyl)-4-oxidanylidene-butanoyl]-(2-oxidanyl-4-phenyl-butyl)carbamoyl]-1-tert-butyl-piperazin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 4-azanyl-3-[[2,4-bis(azanyl)-4-oxidanylidene-butanoyl]-(2-oxidanyl-4-phenyl-butyl)carbamoyl]-1-tert-butyl-piperazin-1-ium-1-carboxylate Openeye Name: tert-butyl 4-amino-1-tert-butyl-3-[(2,4-diamino-4-oxo-butanoyl)-(2-hydroxy-4-phenyl-butyl)carbamoyl]piperazin-1-ium-1-carboxylate CAS Name: 4-amino-1-tert-butyl-3-[[(2,4-diamino-1,4-dioxobutyl)-(2-hydroxy-4-phenylbutyl)amino]-oxomethyl]-1-piperazin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-amino-1-tert-butyl-3-[(2,4-diamino-4-oxobutanoyl)-(2-hydroxy-4-phenylbutyl)carbamoyl]piperazin-1-ium-1-carboxylate Traditional Name: 4-amino-1-tert-butyl-3-[(2,4-diamino-4-keto-butanoyl)-(2-hydroxy-4-phenyl-butyl)carbamoyl]piperazin-1-ium-1-carboxylic acid tert-butyl ester Formula: C28H47N6O6+ MolecularWeight: 563.70938

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)[N+]1(CCN(C(C1)C(=O)N(CC(CCC2=CC=CC=C2)O)C(=O)C(CC(=O)N)N)N)C(=O)OC(C)(C)C

Isomeric SMILES

CC(C)(C)[N+]1(CCN(C(C1)C(=O)N(CC(CCC2=CC=CC=C2)O)C(=O)C(CC(=O)N)N)N)C(=O)OC(C)(C)C

InChI

InChI=1S/C28H46N6O6/c1-27(2,3)34(26(39)40-28(4,5)6)15-14-33(31)22(18-34)25(38)32(24(37)21(29)16-23(30)36)17-20(35)13-12-19-10-8-7-9-11-19/h7-11,20-22,35H,12-18,29,31H2,1-6H3,(H-,30,36)/p+1