4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide

C28H32Cl2N6O2 — CID 67752719

About 4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide

4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide (PubChem CID 67752719) has the molecular formula C28H32Cl2N6O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide
• PubChem CID: 67752719
• Molecular Formula: C28H32Cl2N6O2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 554.20
• IUPAC Name: 4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide
• SMILES: CCCCC(=O)Nc1ccc2nc(-c3cc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)cn3C)[nH]c2c1
• InChI: InChI=1S/C28H32Cl2N6O2/c1-3-4-5-26(37)31-20-8-11-23-24(16-20)34-27(33-23)25-17-21(18-35(25)2)32-28(38)19-6-9-22(10-7-19)36(14-12-29)15-13-30/h6-11,16-18H,3-5,12-15H2,1-2H3,(H,31,37)(H,32,38)(H,33,34)
• InChIKey: QXYLPDZNXAJONZ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 95.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide?

The IUPAC name of 4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide (CID 67752719) is 4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide.

What is the SMILES notation for 4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide?

The canonical SMILES for 4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide is CCCCC(=O)Nc1ccc2nc(-c3cc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)cn3C)[nH]c2c1.

What is the InChIKey of 4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide?

The InChIKey is QXYLPDZNXAJONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O2/c1-3-4-5-26(37)31-20-8-11-23-24(16-20)34-27(33-23)25-17-21(18-35(25)2)32-28(38)19-6-9-22(10-7-19)36(14-12-29)15-13-30/h6-11,16-18H,3-5,12-15H2,1-2H3,(H,31,37)(H,32,38)(H,33,34).

What are the key properties of 4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide?

4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide has a molecular weight of 555.51 g/mol, XLogP of 6.23, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide is sourced from PubChem (CID 67752719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).