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

C36H45ClN6O8S — CID 140559609

About N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-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-2-[3-[(2-methyl-3-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide (PubChem CID 140559609) has the molecular formula C36H45ClN6O8S and a molecular weight of 757.31 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-[(2-methyl-3-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-2-[3-[(2-methyl-3-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• PubChem CID: 140559609
• Molecular Formula: C36H45ClN6O8S
• Molecular Weight: 757.31 g/mol
• Exact Mass: 756.27
• IUPAC Name: N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• SMILES: Cc1c(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)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C36H45ClN6O8S/c1-22(2)18-40(52(50,51)27-14-15-28(37)29(38)17-27)20-32(44)30(16-25-10-7-6-8-11-25)39-35(46)34(23(3)4)42-21-33(45)41(36(42)47)19-26-12-9-13-31(24(26)5)43(48)49/h6-15,17,22-23,30,32,34,44H,16,18-21,38H2,1-5H3,(H,39,46)/t30-,32+,34?/m0/s1
• InChIKey: UIHDJLRWVCAESX-YPUKIZMCSA-N
• XLogP: 4.36
• TPSA: 196.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.31
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
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-2-[3-[(2-methyl-3-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-2-[3-[(2-methyl-3-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide (CID 140559609) is N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-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-2-[3-[(2-methyl-3-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-2-[3-[(2-methyl-3-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide is Cc1c(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)cccc1[N+](=O)[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-2-[3-[(2-methyl-3-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The InChIKey is UIHDJLRWVCAESX-YPUKIZMCSA-N. The full InChI is InChI=1S/C36H45ClN6O8S/c1-22(2)18-40(52(50,51)27-14-15-28(37)29(38)17-27)20-32(44)30(16-25-10-7-6-8-11-25)39-35(46)34(23(3)4)42-21-33(45)41(36(42)47)19-26-12-9-13-31(24(26)5)43(48)49/h6-15,17,22-23,30,32,34,44H,16,18-21,38H2,1-5H3,(H,39,46)/t30-,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-[(2-methyl-3-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-2-[3-[(2-methyl-3-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide has a molecular weight of 757.31 g/mol, XLogP of 4.36, 16 rotatable bonds, 3 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-2-[3-[(2-methyl-3-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 140559609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).