2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid

C24H28Cl2FN5O3 — CID 175540965

About 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid

2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid (PubChem CID 175540965) has the molecular formula C24H28Cl2FN5O3 and a molecular weight of 524.42 g/mol. Its IUPAC name is 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
• PubChem CID: 175540965
• Molecular Formula: C24H28Cl2FN5O3
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
• SMILES: Cn1c(CC(NC(=O)C(N)Cc2ccc(F)cc2)C(=O)O)nc2cc(N(CCCl)CCCl)ccc21
• InChI: InChI=1S/C24H28Cl2FN5O3/c1-31-21-7-6-17(32(10-8-25)11-9-26)13-19(21)29-22(31)14-20(24(34)35)30-23(33)18(28)12-15-2-4-16(27)5-3-15/h2-7,13,18,20H,8-12,14,28H2,1H3,(H,30,33)(H,34,35)
• InChIKey: COULSVWQDFKHIC-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 113.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid?

The IUPAC name of 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid (CID 175540965) is 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid.

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

The canonical SMILES for 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid is Cn1c(CC(NC(=O)C(N)Cc2ccc(F)cc2)C(=O)O)nc2cc(N(CCCl)CCCl)ccc21.

What is the InChIKey of 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid?

The InChIKey is COULSVWQDFKHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FN5O3/c1-31-21-7-6-17(32(10-8-25)11-9-26)13-19(21)29-22(31)14-20(24(34)35)30-23(33)18(28)12-15-2-4-16(27)5-3-15/h2-7,13,18,20H,8-12,14,28H2,1H3,(H,30,33)(H,34,35).

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

2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid has a molecular weight of 524.42 g/mol, XLogP of 2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 175540965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).