N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide

C41H48ClN5O6S — CID 140559470

About N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide

N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide (PubChem CID 140559470) has the molecular formula C41H48ClN5O6S and a molecular weight of 774.38 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide
• PubChem CID: 140559470
• Molecular Formula: C41H48ClN5O6S
• Molecular Weight: 774.38 g/mol
• Exact Mass: 773.30
• IUPAC Name: N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(C(C)C)N1CC(=O)N(Cc2ccc(-c3ccccc3)cc2)C1=O)S(=O)(=O)c1ccc(Cl)c(N)c1
• InChI: InChI=1S/C41H48ClN5O6S/c1-27(2)23-45(54(52,53)33-19-20-34(42)35(43)22-33)25-37(48)36(21-29-11-7-5-8-12-29)44-40(50)39(28(3)4)47-26-38(49)46(41(47)51)24-30-15-17-32(18-16-30)31-13-9-6-10-14-31/h5-20,22,27-28,36-37,39,48H,21,23-26,43H2,1-4H3,(H,44,50)/t36-,37+,39?/m0/s1
• InChIKey: DACNGRQCCDPIQD-CUGQEKAUSA-N
• XLogP: 5.81
• TPSA: 153.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.38
LogP ≤ 5	5.81
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]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide?

The IUPAC name of N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide (CID 140559470) is N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide.

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

The canonical SMILES for N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(C(C)C)N1CC(=O)N(Cc2ccc(-c3ccccc3)cc2)C1=O)S(=O)(=O)c1ccc(Cl)c(N)c1.

What is the InChIKey of N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide?

The InChIKey is DACNGRQCCDPIQD-CUGQEKAUSA-N. The full InChI is InChI=1S/C41H48ClN5O6S/c1-27(2)23-45(54(52,53)33-19-20-34(42)35(43)22-33)25-37(48)36(21-29-11-7-5-8-12-29)44-40(50)39(28(3)4)47-26-38(49)46(41(47)51)24-30-15-17-32(18-16-30)31-13-9-6-10-14-31/h5-20,22,27-28,36-37,39,48H,21,23-26,43H2,1-4H3,(H,44,50)/t36-,37+,39?/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]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide?

N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide has a molecular weight of 774.38 g/mol, XLogP of 5.81, 16 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]-2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]-3-methylbutanamide is sourced from PubChem (CID 140559470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).