(2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C31H38N4O7S — CID 100631891

About (2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100631891) has the molecular formula C31H38N4O7S and a molecular weight of 610.73 g/mol. Its IUPAC name is (2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
• PubChem CID: 100631891
• Molecular Formula: C31H38N4O7S
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.25
• IUPAC Name: (2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H38N4O7S/c1-5-19-32-31(37)28(6-2)33(20-18-24-10-8-7-9-11-24)30(36)22-34(25-13-15-26(42-4)16-14-25)43(40,41)27-17-12-23(3)29(21-27)35(38)39/h7-17,21,28H,5-6,18-20,22H2,1-4H3,(H,32,37)/t28-/m1/s1
• InChIKey: YPDZXOJHWWLSTL-MUUNZHRXSA-N
• XLogP: 4.48
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?

The IUPAC name of (2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100631891) is (2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

What is the SMILES notation for (2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?

The canonical SMILES for (2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of (2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?

The InChIKey is YPDZXOJHWWLSTL-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H38N4O7S/c1-5-19-32-31(37)28(6-2)33(20-18-24-10-8-7-9-11-24)30(36)22-34(25-13-15-26(42-4)16-14-25)43(40,41)27-17-12-23(3)29(21-27)35(38)39/h7-17,21,28H,5-6,18-20,22H2,1-4H3,(H,32,37)/t28-/m1/s1.

What are the key properties of (2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?

(2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 610.73 g/mol, XLogP of 4.48, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100631891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).