4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide

C29H36Cl2N6O3 — CID 139702636

About 4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide

4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 139702636) has the molecular formula C29H36Cl2N6O3 and a molecular weight of 587.55 g/mol. Its IUPAC name is 4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 139702636
• Molecular Formula: C29H36Cl2N6O3
• Molecular Weight: 587.55 g/mol
• Exact Mass: 586.22
• IUPAC Name: 4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cccc(NC(=O)c3cccc(N(CCCl)CCCl)c3)c2)cn1C
• InChI: InChI=1S/C29H36Cl2N6O3/c1-35(2)14-6-13-32-29(40)26-19-24(20-36(26)3)34-27(38)21-7-4-9-23(17-21)33-28(39)22-8-5-10-25(18-22)37(15-11-30)16-12-31/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,40)(H,33,39)(H,34,38)
• InChIKey: YYTIGHKEFGZWRH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 98.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (CID 139702636) is 4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cccc(NC(=O)c3cccc(N(CCCl)CCCl)c3)c2)cn1C.

What is the InChIKey of 4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?

The InChIKey is YYTIGHKEFGZWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N6O3/c1-35(2)14-6-13-32-29(40)26-19-24(20-36(26)3)34-27(38)21-7-4-9-23(17-21)33-28(39)22-8-5-10-25(18-22)37(15-11-30)16-12-31/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,40)(H,33,39)(H,34,38).

What are the key properties of 4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?

4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 587.55 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 139702636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).