(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

C29H34N4O7S — CID 100605511

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100605511) has the molecular formula C29H34N4O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 100605511
• Molecular Formula: C29H34N4O7S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.21
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H34N4O7S/c1-4-17-30-29(35)27(5-2)31(20-22-11-9-14-25(18-22)40-3)28(34)21-32(23-12-10-13-24(19-23)33(36)37)41(38,39)26-15-7-6-8-16-26/h6-16,18-19,27H,4-5,17,20-21H2,1-3H3,(H,30,35)/t27-/m1/s1
• InChIKey: INBMULNLKCBQCR-HHHXNRCGSA-N
• XLogP: 4.13
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	4.13
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-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 100605511) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?

The InChIKey is INBMULNLKCBQCR-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N4O7S/c1-4-17-30-29(35)27(5-2)31(20-22-11-9-14-25(18-22)40-3)28(34)21-32(23-12-10-13-24(19-23)33(36)37)41(38,39)26-15-7-6-8-16-26/h6-16,18-19,27H,4-5,17,20-21H2,1-3H3,(H,30,35)/t27-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 582.68 g/mol, XLogP of 4.13, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100605511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).