cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate

C33H53N5O4 — CID 160920427

About cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate

cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate (PubChem CID 160920427) has the molecular formula C33H53N5O4 and a molecular weight of 583.82 g/mol. Its IUPAC name is cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate
• PubChem CID: 160920427
• Molecular Formula: C33H53N5O4
• Molecular Weight: 583.82 g/mol
• Exact Mass: 583.41
• IUPAC Name: cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate
• SMILES: O=C(NO)c1cnc(N2CCC(CCCC3CCC(CN[C@H](C(=O)OC4CCCC4)C4CCCCC4)CC3)CC2)nc1
• InChI: InChI=1S/C33H53N5O4/c39-31(37-41)28-22-35-33(36-23-28)38-19-17-25(18-20-38)8-6-7-24-13-15-26(16-14-24)21-34-30(27-9-2-1-3-10-27)32(40)42-29-11-4-5-12-29/h22-27,29-30,34,41H,1-21H2,(H,37,39)/t24?,26?,30-/m0/s1
• InChIKey: KPTMBEZZZUDAII-NEDUEJAKSA-N
• XLogP: 5.81
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.82
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate?

The IUPAC name of cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate (CID 160920427) is cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate.

What is the SMILES notation for cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate?

The canonical SMILES for cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate is O=C(NO)c1cnc(N2CCC(CCCC3CCC(CN[C@H](C(=O)OC4CCCC4)C4CCCCC4)CC3)CC2)nc1.

What is the InChIKey of cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate?

The InChIKey is KPTMBEZZZUDAII-NEDUEJAKSA-N. The full InChI is InChI=1S/C33H53N5O4/c39-31(37-41)28-22-35-33(36-23-28)38-19-17-25(18-20-38)8-6-7-24-13-15-26(16-14-24)21-34-30(27-9-2-1-3-10-27)32(40)42-29-11-4-5-12-29/h22-27,29-30,34,41H,1-21H2,(H,37,39)/t24?,26?,30-/m0/s1.

What are the key properties of cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate?

cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate has a molecular weight of 583.82 g/mol, XLogP of 5.81, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate is sourced from PubChem (CID 160920427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).