(2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C30H36N4O7S — CID 100658453

About (2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100658453) has the molecular formula C30H36N4O7S and a molecular weight of 596.71 g/mol. Its IUPAC name is (2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100658453
• Molecular Formula: C30H36N4O7S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.23
• IUPAC Name: (2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C30H36N4O7S/c1-20(2)31-30(36)23(5)32(18-24-9-7-8-21(3)16-24)29(35)19-33(25-11-13-26(41-6)14-12-25)42(39,40)27-15-10-22(4)28(17-27)34(37)38/h7-17,20,23H,18-19H2,1-6H3,(H,31,36)/t23-/m0/s1
• InChIKey: VKQYERKPJMWHDY-QHCPKHFHSA-N
• XLogP: 4.36
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	4.36
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 (2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100658453) is (2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of (2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is VKQYERKPJMWHDY-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36N4O7S/c1-20(2)31-30(36)23(5)32(18-24-9-7-8-21(3)16-24)29(35)19-33(25-11-13-26(41-6)14-12-25)42(39,40)27-15-10-22(4)28(17-27)34(37)38/h7-17,20,23H,18-19H2,1-6H3,(H,31,36)/t23-/m0/s1.

What are the key properties of (2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

(2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 596.71 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100658453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).