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

C26H34Cl4FN5O3 — CID 175541056

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

ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride (PubChem CID 175541056) has the molecular formula C26H34Cl4FN5O3 and a molecular weight of 625.40 g/mol. Its IUPAC name is ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride
• PubChem CID: 175541056
• Molecular Formula: C26H34Cl4FN5O3
• Molecular Weight: 625.40 g/mol
• Exact Mass: 623.14
• IUPAC Name: ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride
• SMILES: CCOC(=O)C(Cc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(=O)C(N)Cc1ccc(F)cc1.Cl.Cl
• InChI: InChI=1S/C26H32Cl2FN5O3.2ClH/c1-3-37-26(36)22(32-25(35)20(30)14-17-4-6-18(29)7-5-17)16-24-31-21-15-19(8-9-23(21)33(24)2)34(12-10-27)13-11-28;;/h4-9,15,20,22H,3,10-14,16,30H2,1-2H3,(H,32,35);2*1H
• InChIKey: UJFXGFRCGCVVTK-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.40
LogP ≤ 5	4.00
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]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride?

The IUPAC name of ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride (CID 175541056) is ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride.

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

The canonical SMILES for ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride is CCOC(=O)C(Cc1nc2cc(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]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride?

The InChIKey is UJFXGFRCGCVVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2FN5O3.2ClH/c1-3-37-26(36)22(32-25(35)20(30)14-17-4-6-18(29)7-5-17)16-24-31-21-15-19(8-9-23(21)33(24)2)34(12-10-27)13-11-28;;/h4-9,15,20,22H,3,10-14,16,30H2,1-2H3,(H,32,35);2*1H.

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

ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride has a molecular weight of 625.40 g/mol, XLogP of 4.00, 13 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]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride is sourced from PubChem (CID 175541056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).