N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide

C25H27FN4O4 — CID 72695836

About N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide

N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 72695836) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide
• PubChem CID: 72695836
• Molecular Formula: C25H27FN4O4
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.20
• IUPAC Name: N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide
• SMILES: N#CC(O)[C@@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C25H27FN4O4/c26-19-10-8-16(9-11-19)13-21(30-24(33)17-5-2-1-3-6-17)25(34)29-20(22(31)15-27)14-18-7-4-12-28-23(18)32/h1-3,5-6,8-11,18,20-22,31H,4,7,12-14H2,(H,28,32)(H,29,34)(H,30,33)/t18-,20+,21-,22?/m0/s1
• InChIKey: XMMMDCAVRMYBBB-LULQAZMYSA-N
• XLogP: 1.45
• TPSA: 131.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide (CID 72695836) is N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide is N#CC(O)[C@@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide?

The InChIKey is XMMMDCAVRMYBBB-LULQAZMYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c26-19-10-8-16(9-11-19)13-21(30-24(33)17-5-2-1-3-6-17)25(34)29-20(22(31)15-27)14-18-7-4-12-28-23(18)32/h1-3,5-6,8-11,18,20-22,31H,4,7,12-14H2,(H,28,32)(H,29,34)(H,30,33)/t18-,20+,21-,22?/m0/s1.

What are the key properties of N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide?

N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 466.51 g/mol, XLogP of 1.45, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 72695836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).