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

C28H46N6O4 — CID 89006777

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

methyl (2S)-2-cyclohexyl-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]methylamino]acetate (PubChem CID 89006777) has the molecular formula C28H46N6O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]methylamino]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-cyclohexyl-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]methylamino]acetate
• PubChem CID: 89006777
• Molecular Formula: C28H46N6O4
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.36
• IUPAC Name: methyl (2S)-2-cyclohexyl-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]methylamino]acetate
• SMILES: COC(=O)[C@@H](NCC1CCC(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)CC1)C1CCCCC1
• InChI: InChI=1S/C28H46N6O4/c1-38-27(36)25(23-5-3-2-4-6-23)30-17-21-9-7-20(8-10-21)15-29-16-22-11-13-34(14-12-22)28-31-18-24(19-32-28)26(35)33-37/h18-23,25,29-30,37H,2-17H2,1H3,(H,33,35)/t20?,21?,25-/m0/s1
• InChIKey: UEPLZXKHZVMJKM-BAWHURIHSA-N
• XLogP: 2.92
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 methyl (2S)-2-cyclohexyl-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]methylamino]acetate?

The IUPAC name of methyl (2S)-2-cyclohexyl-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]methylamino]acetate (CID 89006777) is methyl (2S)-2-cyclohexyl-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]methylamino]acetate.

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

The canonical SMILES for methyl (2S)-2-cyclohexyl-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]methylamino]acetate is COC(=O)[C@@H](NCC1CCC(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)CC1)C1CCCCC1.

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

The InChIKey is UEPLZXKHZVMJKM-BAWHURIHSA-N. The full InChI is InChI=1S/C28H46N6O4/c1-38-27(36)25(23-5-3-2-4-6-23)30-17-21-9-7-20(8-10-21)15-29-16-22-11-13-34(14-12-22)28-31-18-24(19-32-28)26(35)33-37/h18-23,25,29-30,37H,2-17H2,1H3,(H,33,35)/t20?,21?,25-/m0/s1.

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

methyl (2S)-2-cyclohexyl-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]methylamino]acetate has a molecular weight of 530.71 g/mol, XLogP of 2.92, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-cyclohexyl-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]methylamino]acetate is sourced from PubChem (CID 89006777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).