N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C26H34N4O8S — CID 132629080

About N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132629080) has the molecular formula C26H34N4O8S and a molecular weight of 562.65 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
• PubChem CID: 132629080
• Molecular Formula: C26H34N4O8S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.21
• IUPAC Name: N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C26H34N4O8S/c1-18(26(32)27-20-9-5-6-10-20)28(16-19-8-7-11-22(14-19)37-2)25(31)17-29(39(4,35)36)23-15-21(30(33)34)12-13-24(23)38-3/h7-8,11-15,18,20H,5-6,9-10,16-17H2,1-4H3,(H,27,32)
• InChIKey: SXPJFTOYQJJOSD-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 148.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?

The IUPAC name of N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 132629080) is N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

What is the SMILES notation for N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?

The canonical SMILES for N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)c1.

What is the InChIKey of N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?

The InChIKey is SXPJFTOYQJJOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O8S/c1-18(26(32)27-20-9-5-6-10-20)28(16-19-8-7-11-22(14-19)37-2)25(31)17-29(39(4,35)36)23-15-21(30(33)34)12-13-24(23)38-3/h7-8,11-15,18,20H,5-6,9-10,16-17H2,1-4H3,(H,27,32).

What are the key properties of N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?

N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 562.65 g/mol, XLogP of 2.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132629080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).