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

C36H46ClN5O6S — CID 140559341

About N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methylphenyl)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-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide (PubChem CID 140559341) has the molecular formula C36H46ClN5O6S and a molecular weight of 712.31 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-2-[3-[(4-methylphenyl)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-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• PubChem CID: 140559341
• Molecular Formula: C36H46ClN5O6S
• Molecular Weight: 712.31 g/mol
• Exact Mass: 711.29
• IUPAC Name: N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• SMILES: Cc1ccc(CN2C(=O)CN(C(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(Cl)c(N)c3)C(C)C)C2=O)cc1
• InChI: InChI=1S/C36H46ClN5O6S/c1-23(2)19-40(49(47,48)28-15-16-29(37)30(38)18-28)21-32(43)31(17-26-9-7-6-8-10-26)39-35(45)34(24(3)4)42-22-33(44)41(36(42)46)20-27-13-11-25(5)12-14-27/h6-16,18,23-24,31-32,34,43H,17,19-22,38H2,1-5H3,(H,39,45)/t31-,32+,34?/m0/s1
• InChIKey: ATKKHYUKWQCFOZ-MCYVLLSASA-N
• XLogP: 4.45
• TPSA: 153.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.31
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-2-[3-[(4-methylphenyl)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-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide (CID 140559341) is N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methylphenyl)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-2-[3-[(4-methylphenyl)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-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide is Cc1ccc(CN2C(=O)CN(C(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(Cl)c(N)c3)C(C)C)C2=O)cc1.

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-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The InChIKey is ATKKHYUKWQCFOZ-MCYVLLSASA-N. The full InChI is InChI=1S/C36H46ClN5O6S/c1-23(2)19-40(49(47,48)28-15-16-29(37)30(38)18-28)21-32(43)31(17-26-9-7-6-8-10-26)39-35(45)34(24(3)4)42-22-33(44)41(36(42)46)20-27-13-11-25(5)12-14-27/h6-16,18,23-24,31-32,34,43H,17,19-22,38H2,1-5H3,(H,39,45)/t31-,32+,34?/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-2-[3-[(4-methylphenyl)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-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide has a molecular weight of 712.31 g/mol, XLogP of 4.45, 15 rotatable bonds, 3 hydrogen bond donors, and 7 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-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 140559341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).