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

C25H30Cl2FN5O3 — CID 166530072

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

(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 166530072) has the molecular formula C25H30Cl2FN5O3 and a molecular weight of 538.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid
• PubChem CID: 166530072
• Molecular Formula: C25H30Cl2FN5O3
• Molecular Weight: 538.45 g/mol
• Exact Mass: 537.17
• IUPAC Name: (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid
• SMILES: Cn1c(CC[C@H](N)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)nc2cc(N(CCCl)CCCl)ccc21
• InChI: InChI=1S/C25H30Cl2FN5O3/c1-32-22-8-6-18(33(12-10-26)13-11-27)15-20(22)30-23(32)9-7-19(29)24(34)31-21(25(35)36)14-16-2-4-17(28)5-3-16/h2-6,8,15,19,21H,7,9-14,29H2,1H3,(H,31,34)(H,35,36)/t19-,21-/m0/s1
• InChIKey: JWYBORSRQBZFCJ-FPOVZHCZSA-N
• XLogP: 3.07
• TPSA: 113.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.45
LogP ≤ 5	3.07
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 (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 166530072) is (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid.

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

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

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

The InChIKey is JWYBORSRQBZFCJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H30Cl2FN5O3/c1-32-22-8-6-18(33(12-10-26)13-11-27)15-20(22)30-23(32)9-7-19(29)24(34)31-21(25(35)36)14-16-2-4-17(28)5-3-16/h2-6,8,15,19,21H,7,9-14,29H2,1H3,(H,31,34)(H,35,36)/t19-,21-/m0/s1.

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

(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 538.45 g/mol, XLogP of 3.07, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 166530072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).