N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide

C35H43ClN6O8S — CID 68655232

About N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide

N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide (PubChem CID 68655232) has the molecular formula C35H43ClN6O8S and a molecular weight of 743.28 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• PubChem CID: 68655232
• Molecular Formula: C35H43ClN6O8S
• Molecular Weight: 743.28 g/mol
• Exact Mass: 742.26
• IUPAC Name: N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• SMILES: CC(C)CC(=O)N([C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(Cl)c(N)c1)N1CC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
• InChI: InChI=1S/C35H43ClN6O8S/c1-23(2)16-33(44)41(40-22-34(45)39(35(40)46)20-26-10-12-27(13-11-26)42(47)48)31(17-25-8-6-5-7-9-25)32(43)21-38(19-24(3)4)51(49,50)28-14-15-29(36)30(37)18-28/h5-15,18,23-24,31-32,43H,16-17,19-22,37H2,1-4H3/t31-,32+/m0/s1
• InChIKey: XQMUAKDWCJSCJY-AJQTZOPKSA-N
• XLogP: 4.70
• TPSA: 187.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.28
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The IUPAC name of N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide (CID 68655232) is N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide.

What is the SMILES notation for N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The canonical SMILES for N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide is CC(C)CC(=O)N([C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(Cl)c(N)c1)N1CC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O.

What is the InChIKey of N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The InChIKey is XQMUAKDWCJSCJY-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H43ClN6O8S/c1-23(2)16-33(44)41(40-22-34(45)39(35(40)46)20-26-10-12-27(13-11-26)42(47)48)31(17-25-8-6-5-7-9-25)32(43)21-38(19-24(3)4)51(49,50)28-14-15-29(36)30(37)18-28/h5-15,18,23-24,31-32,43H,16-17,19-22,37H2,1-4H3/t31-,32+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide has a molecular weight of 743.28 g/mol, XLogP of 4.70, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N-[3-[(4-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 68655232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).