N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide

C28H41FN4O5 — CID 72567596

About N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide

N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide (PubChem CID 72567596) has the molecular formula C28H41FN4O5 and a molecular weight of 532.66 g/mol. Its IUPAC name is N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide
• PubChem CID: 72567596
• Molecular Formula: C28H41FN4O5
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.31
• IUPAC Name: N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide
• SMILES: CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C28H41FN4O5/c1-28(2,3)24(31-26(36)21(17-33(38)18-34)16-19-6-4-5-7-19)27(37)32-14-12-23(13-15-32)30-25(35)20-8-10-22(29)11-9-20/h8-11,18-19,21,23-24,38H,4-7,12-17H2,1-3H3,(H,30,35)(H,31,36)
• InChIKey: GPXYUBYZAFKOCI-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide?

The IUPAC name of N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide (CID 72567596) is N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide?

The canonical SMILES for N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide is CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1.

What is the InChIKey of N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide?

The InChIKey is GPXYUBYZAFKOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O5/c1-28(2,3)24(31-26(36)21(17-33(38)18-34)16-19-6-4-5-7-19)27(37)32-14-12-23(13-15-32)30-25(35)20-8-10-22(29)11-9-20/h8-11,18-19,21,23-24,38H,4-7,12-17H2,1-3H3,(H,30,35)(H,31,36).

What are the key properties of N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide?

N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide has a molecular weight of 532.66 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 72567596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).