[4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

C28H47NO9S — CID 145118429

About [4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

[4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 145118429) has the molecular formula C28H47NO9S and a molecular weight of 573.75 g/mol. Its IUPAC name is [4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 145118429
• Molecular Formula: C28H47NO9S
• Molecular Weight: 573.75 g/mol
• Exact Mass: 573.30
• IUPAC Name: [4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: COC1CC(CC(C)C(C)OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(S)CCC2C)CCC1OCCO
• InChI: InChI=1S/C28H47NO9S/c1-17(15-20-9-10-22(36-14-13-30)23(16-20)35-4)19(3)37-27(33)21-7-5-6-12-29(21)26(32)25(31)28(34)18(2)8-11-24(39)38-28/h17-24,30,34,39H,5-16H2,1-4H3
• InChIKey: UXSPNPNFZZEHCC-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 131.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.75
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of [4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 145118429) is [4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

What is the SMILES notation for [4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The canonical SMILES for [4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is COC1CC(CC(C)C(C)OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(S)CCC2C)CCC1OCCO.

What is the InChIKey of [4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is UXSPNPNFZZEHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO9S/c1-17(15-20-9-10-22(36-14-13-30)23(16-20)35-4)19(3)37-27(33)21-7-5-6-12-29(21)26(32)25(31)28(34)18(2)8-11-24(39)38-28/h17-24,30,34,39H,5-16H2,1-4H3.

What are the key properties of [4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

[4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 573.75 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 145118429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).