4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C32H35Br2N9O4 — CID 70298037

About 4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 70298037) has the molecular formula C32H35Br2N9O4 and a molecular weight of 769.50 g/mol. Its IUPAC name is 4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 70298037
• Molecular Formula: C32H35Br2N9O4
• Molecular Weight: 769.50 g/mol
• Exact Mass: 767.12
• IUPAC Name: 4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(N(CCBr)CCBr)cc4)cn3C)cn2C)cc1C(=O)NCCC#N
• InChI: InChI=1S/C32H35Br2N9O4/c1-40-19-23(15-26(40)30(45)36-12-4-11-35)38-32(47)28-17-24(20-42(28)3)39-31(46)27-16-22(18-41(27)2)37-29(44)21-5-7-25(8-6-21)43(13-9-33)14-10-34/h5-8,15-20H,4,9-10,12-14H2,1-3H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)
• InChIKey: HCAQLUPSDWTROG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 158.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.50
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 70298037) is 4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(N(CCBr)CCBr)cc4)cn3C)cn2C)cc1C(=O)NCCC#N.

What is the InChIKey of 4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The InChIKey is HCAQLUPSDWTROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Br2N9O4/c1-40-19-23(15-26(40)30(45)36-12-4-11-35)38-32(47)28-17-24(20-42(28)3)39-31(46)27-16-22(18-41(27)2)37-29(44)21-5-7-25(8-6-21)43(13-9-33)14-10-34/h5-8,15-20H,4,9-10,12-14H2,1-3H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46).

What are the key properties of 4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 769.50 g/mol, XLogP of 4.70, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[bis(2-bromoethyl)amino]benzoyl]amino]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 70298037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).