N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide

C34H40Cl2N12O4 — CID 54540854

About N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide (PubChem CID 54540854) has the molecular formula C34H40Cl2N12O4 and a molecular weight of 751.68 g/mol. Its IUPAC name is N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide
• PubChem CID: 54540854
• Molecular Formula: C34H40Cl2N12O4
• Molecular Weight: 751.68 g/mol
• Exact Mass: 750.27
• IUPAC Name: N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc5cc(N(CCCl)CCCl)ccc5n4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C34H40Cl2N12O4/c1-44-17-20(13-26(44)31(49)39-10-7-29(37)38)40-32(50)27-14-21(18-45(27)2)41-33(51)28-15-22(19-46(28)3)42-34(52)30-43-24-16-23(5-6-25(24)47(30)4)48(11-8-35)12-9-36/h5-6,13-19H,7-12H2,1-4H3,(H3,37,38)(H,39,49)(H,40,50)(H,41,51)(H,42,52)
• InChIKey: ZDCHGNLMTOLQSQ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 202.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.68
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide?

The IUPAC name of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide (CID 54540854) is N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide?

The canonical SMILES for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc5cc(N(CCCl)CCCl)ccc5n4C)cn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide?

The InChIKey is ZDCHGNLMTOLQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N12O4/c1-44-17-20(13-26(44)31(49)39-10-7-29(37)38)40-32(50)27-14-21(18-45(27)2)41-33(51)28-15-22(19-46(28)3)42-34(52)30-43-24-16-23(5-6-25(24)47(30)4)48(11-8-35)12-9-36/h5-6,13-19H,7-12H2,1-4H3,(H3,37,38)(H,39,49)(H,40,50)(H,41,51)(H,42,52).

What are the key properties of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide?

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide has a molecular weight of 751.68 g/mol, XLogP of 3.69, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide is sourced from PubChem (CID 54540854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).