N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide

C32H34N4O4 — CID 4618211

About N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide (PubChem CID 4618211) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
• PubChem CID: 4618211
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(C(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccccc2)C(C)C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C32H34N4O4/c1-24(2)35(32(38)28-17-16-25(3)30(19-28)36(39)40)23-31(37)34(21-27-13-8-5-9-14-27)22-29-15-10-18-33(29)20-26-11-6-4-7-12-26/h4-19,24H,20-23H2,1-3H3
• InChIKey: NZFQLWPYXUJUQN-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 88.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide (CID 4618211) is N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide is Cc1ccc(C(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccccc2)C(C)C)cc1[N+](=O)[O-].

What is the InChIKey of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?

The InChIKey is NZFQLWPYXUJUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-24(2)35(32(38)28-17-16-25(3)30(19-28)36(39)40)23-31(37)34(21-27-13-8-5-9-14-27)22-29-15-10-18-33(29)20-26-11-6-4-7-12-26/h4-19,24H,20-23H2,1-3H3.

What are the key properties of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 538.65 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 4618211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).