4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride

C32H41Cl2N11O4 — CID 45261265

About 4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride

4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 45261265) has the molecular formula C32H41Cl2N11O4 and a molecular weight of 714.66 g/mol. Its IUPAC name is 4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
• PubChem CID: 45261265
• Molecular Formula: C32H41Cl2N11O4
• Molecular Weight: 714.66 g/mol
• Exact Mass: 713.27
• IUPAC Name: 4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
• SMILES: CCN(CCCl)c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN=C(N)N)n(C)c4)n(C)c3)n(C)c2)cc1.Cl
• InChI: InChI=1S/C32H40ClN11O4.ClH/c1-5-44(13-10-33)24-8-6-20(7-9-24)28(45)38-21-15-26(42(3)17-21)30(47)40-23-16-27(43(4)19-23)31(48)39-22-14-25(41(2)18-22)29(46)36-11-12-37-32(34)35;/h6-9,14-19H,5,10-13H2,1-4H3,(H,36,46)(H,38,45)(H,39,48)(H,40,47)(H4,34,35,37);1H
• InChIKey: WIBOBKBJRPHZHI-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 198.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.66
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride?

The IUPAC name of 4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride (CID 45261265) is 4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride.

What is the SMILES notation for 4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride?

The canonical SMILES for 4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride is CCN(CCCl)c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN=C(N)N)n(C)c4)n(C)c3)n(C)c2)cc1.Cl.

What is the InChIKey of 4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride?

The InChIKey is WIBOBKBJRPHZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN11O4.ClH/c1-5-44(13-10-33)24-8-6-20(7-9-24)28(45)38-21-15-26(42(3)17-21)30(47)40-23-16-27(43(4)19-23)31(48)39-22-14-25(41(2)18-22)29(46)36-11-12-37-32(34)35;/h6-9,14-19H,5,10-13H2,1-4H3,(H,36,46)(H,38,45)(H,39,48)(H,40,47)(H4,34,35,37);1H.

What are the key properties of 4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride?

4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 714.66 g/mol, XLogP of 2.95, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45261265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).