(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C31H38N4O7S — CID 125083595

About (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125083595) has the molecular formula C31H38N4O7S and a molecular weight of 610.73 g/mol. Its IUPAC name is (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125083595
• Molecular Formula: C31H38N4O7S
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.25
• IUPAC Name: (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C31H38N4O7S/c1-22(2)19-32-31(37)28(17-24-12-7-6-8-13-24)33(20-25-14-10-9-11-23(25)3)30(36)21-34(43(5,40)41)27-18-26(35(38)39)15-16-29(27)42-4/h6-16,18,22,28H,17,19-21H2,1-5H3,(H,32,37)/t28-/m1/s1
• InChIKey: MAKGXNZLMHAKKK-MUUNZHRXSA-N
• XLogP: 4.09
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	4.09
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-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125083595) is (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is MAKGXNZLMHAKKK-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H38N4O7S/c1-22(2)19-32-31(37)28(17-24-12-7-6-8-13-24)33(20-25-14-10-9-11-23(25)3)30(36)21-34(43(5,40)41)27-18-26(35(38)39)15-16-29(27)42-4/h6-16,18,22,28H,17,19-21H2,1-5H3,(H,32,37)/t28-/m1/s1.

What are the key properties of (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 610.73 g/mol, XLogP of 4.09, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125083595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).