ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride

C27H36Cl4FN5O3 — CID 175541022

About ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride

ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride (PubChem CID 175541022) has the molecular formula C27H36Cl4FN5O3 and a molecular weight of 639.43 g/mol. Its IUPAC name is ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride
• PubChem CID: 175541022
• Molecular Formula: C27H36Cl4FN5O3
• Molecular Weight: 639.43 g/mol
• Exact Mass: 637.16
• IUPAC Name: ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride
• SMILES: CCOC(=O)C(CCc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(=O)C(N)Cc1ccc(F)cc1.Cl.Cl
• InChI: InChI=1S/C27H34Cl2FN5O3.2ClH/c1-3-38-27(37)22(33-26(36)21(31)16-18-4-6-19(30)7-5-18)9-11-25-32-23-17-20(8-10-24(23)34(25)2)35(14-12-28)15-13-29;;/h4-8,10,17,21-22H,3,9,11-16,31H2,1-2H3,(H,33,36);2*1H
• InChIKey: NSTHTQAIPLPWCY-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.43
LogP ≤ 5	4.39
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-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride?

The IUPAC name of ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride (CID 175541022) is ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride.

What is the SMILES notation for ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride?

The canonical SMILES for ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride is CCOC(=O)C(CCc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(=O)C(N)Cc1ccc(F)cc1.Cl.Cl.

What is the InChIKey of ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride?

The InChIKey is NSTHTQAIPLPWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2FN5O3.2ClH/c1-3-38-27(37)22(33-26(36)21(31)16-18-4-6-19(30)7-5-18)9-11-25-32-23-17-20(8-10-24(23)34(25)2)35(14-12-28)15-13-29;;/h4-8,10,17,21-22H,3,9,11-16,31H2,1-2H3,(H,33,36);2*1H.

What are the key properties of ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride?

ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride has a molecular weight of 639.43 g/mol, XLogP of 4.39, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride is sourced from PubChem (CID 175541022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).