(3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

C27H26FN3O6 — CID 87115222

About (3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

(3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 87115222) has the molecular formula C27H26FN3O6 and a molecular weight of 507.52 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
• PubChem CID: 87115222
• Molecular Formula: C27H26FN3O6
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.18
• IUPAC Name: (3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)C(CCc1ccccc1)n1cccc(NC(=O)c2ccccc2)c1=O)C(=O)CF
• InChI: InChI=1S/C27H26FN3O6/c28-17-23(32)21(16-24(33)34)30-26(36)22(14-13-18-8-3-1-4-9-18)31-15-7-12-20(27(31)37)29-25(35)19-10-5-2-6-11-19/h1-12,15,21-22H,13-14,16-17H2,(H,29,35)(H,30,36)(H,33,34)/t21-,22?/m0/s1
• InChIKey: ZCMRALNVNNANSW-HMTLIYDFSA-N
• XLogP: 2.77
• TPSA: 134.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 87115222) is (3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is O=C(O)C[C@H](NC(=O)C(CCc1ccccc1)n1cccc(NC(=O)c2ccccc2)c1=O)C(=O)CF.

What is the InChIKey of (3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?

The InChIKey is ZCMRALNVNNANSW-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H26FN3O6/c28-17-23(32)21(16-24(33)34)30-26(36)22(14-13-18-8-3-1-4-9-18)31-15-7-12-20(27(31)37)29-25(35)19-10-5-2-6-11-19/h1-12,15,21-22H,13-14,16-17H2,(H,29,35)(H,30,36)(H,33,34)/t21-,22?/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?

(3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 507.52 g/mol, XLogP of 2.77, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 87115222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).