(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid

C₂₆H₂₀ClF₂N₃O₄ — CID 164588572

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid (PubChem CID 164588572) has the molecular formula C₂₆H₂₀ClF₂N₃O₄ and a molecular weight of 511.91 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
• PubChem CID: 164588572
• Molecular Formula: C₂₆H₂₀ClF₂N₃O₄
• Molecular Weight: 511.91 g/mol
• Exact Mass: 511.11
• IUPAC Name: (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(-n2c(=O)n(C3CC3)c3cccc(F)c32)cc1)C(=O)O)c1c(F)cccc1Cl
• InChI: InChI=1S/C26H20ClF2N3O4/c27-17-3-1-4-18(28)22(17)24(33)30-20(25(34)35)13-14-7-9-16(10-8-14)32-23-19(29)5-2-6-21(23)31(26(32)36)15-11-12-15/h1-10,15,20H,11-13H2,(H,30,33)(H,34,35)/t20-/m0/s1
• InChIKey: FEFJLHZVVQDEHC-FQEVSTJZSA-N
• XLogP: 4.48
• TPSA: 93.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.91
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid (CID 164588572) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(-n2c(=O)n(C3CC3)c3cccc(F)c32)cc1)C(=O)O)c1c(F)cccc1Cl.

What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?

The InChIKey is FEFJLHZVVQDEHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H20ClF2N3O4/c27-17-3-1-4-18(28)22(17)24(33)30-20(25(34)35)13-14-7-9-16(10-8-14)32-23-19(29)5-2-6-21(23)31(26(32)36)15-11-12-15/h1-10,15,20H,11-13H2,(H,30,33)(H,34,35)/t20-/m0/s1.

What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid has a molecular weight of 511.91 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 164588572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164588572 — identifiers, structure, computed properties (public domain)

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