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

C31H41Cl2FN6O4 — CID 175540907

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

2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid (PubChem CID 175540907) has the molecular formula C31H41Cl2FN6O4 and a molecular weight of 651.61 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
• PubChem CID: 175540907
• Molecular Formula: C31H41Cl2FN6O4
• Molecular Weight: 651.61 g/mol
• Exact Mass: 650.26
• IUPAC Name: 2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1ccc(F)cc1)C(=O)NC(CCc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)O
• InChI: InChI=1S/C31H41Cl2FN6O4/c1-19(2)16-26(38-29(41)23(35)17-20-4-6-21(34)7-5-20)30(42)37-24(31(43)44)9-11-28-36-25-18-22(8-10-27(25)39(28)3)40(14-12-32)15-13-33/h4-8,10,18-19,23-24,26H,9,11-17,35H2,1-3H3,(H,37,42)(H,38,41)(H,43,44)
• InChIKey: GGPUYDBDZIITBM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 142.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.61
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
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 2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?

The IUPAC name of 2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid (CID 175540907) is 2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid.

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

The canonical SMILES for 2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid is CC(C)CC(NC(=O)C(N)Cc1ccc(F)cc1)C(=O)NC(CCc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)O.

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

The InChIKey is GGPUYDBDZIITBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41Cl2FN6O4/c1-19(2)16-26(38-29(41)23(35)17-20-4-6-21(34)7-5-20)30(42)37-24(31(43)44)9-11-28-36-25-18-22(8-10-27(25)39(28)3)40(14-12-32)15-13-33/h4-8,10,18-19,23-24,26H,9,11-17,35H2,1-3H3,(H,37,42)(H,38,41)(H,43,44).

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

2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid has a molecular weight of 651.61 g/mol, XLogP of 3.60, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 175540907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).