ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride

C29H40Cl3N5O3 — CID 175540978

About ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride

ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride (PubChem CID 175540978) has the molecular formula C29H40Cl3N5O3 and a molecular weight of 613.03 g/mol. Its IUPAC name is ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride
• PubChem CID: 175540978
• Molecular Formula: C29H40Cl3N5O3
• Molecular Weight: 613.03 g/mol
• Exact Mass: 611.22
• IUPAC Name: ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride
• SMILES: CCOC(=O)C(CC(C)C)NC(=O)C(N)CCc1nc2cc(N(CCCl)CCCl)ccc2n1-c1ccccc1.Cl
• InChI: InChI=1S/C29H39Cl2N5O3.ClH/c1-4-39-29(38)25(18-20(2)3)34-28(37)23(32)11-13-27-33-24-19-22(35(16-14-30)17-15-31)10-12-26(24)36(27)21-8-6-5-7-9-21;/h5-10,12,19-20,23,25H,4,11,13-18,32H2,1-3H3,(H,34,37);1H
• InChIKey: ZKESVAOSJVRZKN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.03
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride?

The IUPAC name of ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride (CID 175540978) is ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride.

What is the SMILES notation for ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride?

The canonical SMILES for ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride is CCOC(=O)C(CC(C)C)NC(=O)C(N)CCc1nc2cc(N(CCCl)CCCl)ccc2n1-c1ccccc1.Cl.

What is the InChIKey of ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride?

The InChIKey is ZKESVAOSJVRZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N5O3.ClH/c1-4-39-29(38)25(18-20(2)3)34-28(37)23(32)11-13-27-33-24-19-22(35(16-14-30)17-15-31)10-12-26(24)36(27)21-8-6-5-7-9-21;/h5-10,12,19-20,23,25H,4,11,13-18,32H2,1-3H3,(H,34,37);1H.

What are the key properties of ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride?

ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride has a molecular weight of 613.03 g/mol, XLogP of 5.09, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 175540978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).