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

C35H42Cl2N8O4 — CID 139702637

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

4-[[4-[[4-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 139702637) has the molecular formula C35H42Cl2N8O4 and a molecular weight of 709.68 g/mol. Its IUPAC name is 4-[[4-[[4-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 139702637
• Molecular Formula: C35H42Cl2N8O4
• Molecular Weight: 709.68 g/mol
• Exact Mass: 708.27
• IUPAC Name: 4-[[4-[[4-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cccc(N(CCCl)CCCl)c4)cn3C)cc2)cn1C
• InChI: InChI=1S/C35H42Cl2N8O4/c1-42(2)16-6-15-38-34(48)30-20-27(22-43(30)3)40-32(46)24-9-11-26(12-10-24)39-35(49)31-21-28(23-44(31)4)41-33(47)25-7-5-8-29(19-25)45(17-13-36)18-14-37/h5,7-12,19-23H,6,13-18H2,1-4H3,(H,38,48)(H,39,49)(H,40,46)(H,41,47)
• InChIKey: HXDNWWDCNLALBX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 132.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[[4-[[4-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (CID 139702637) is 4-[[4-[[4-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide.

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

The canonical SMILES for 4-[[4-[[4-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cccc(N(CCCl)CCCl)c4)cn3C)cc2)cn1C.

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

The InChIKey is HXDNWWDCNLALBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N8O4/c1-42(2)16-6-15-38-34(48)30-20-27(22-43(30)3)40-32(46)24-9-11-26(12-10-24)39-35(49)31-21-28(23-44(31)4)41-33(47)25-7-5-8-29(19-25)45(17-13-36)18-14-37/h5,7-12,19-23H,6,13-18H2,1-4H3,(H,38,48)(H,39,49)(H,40,46)(H,41,47).

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

4-[[4-[[4-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 709.68 g/mol, XLogP of 5.09, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 139702637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).