cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate

C29H44N2O5 — CID 91577214

About cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate

cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate (PubChem CID 91577214) has the molecular formula C29H44N2O5 and a molecular weight of 500.68 g/mol. Its IUPAC name is cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate
• PubChem CID: 91577214
• Molecular Formula: C29H44N2O5
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.33
• IUPAC Name: cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate
• SMILES: CC(C)COC(C)ONC(=O)C=Cc1cccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)c1
• InChI: InChI=1S/C29H44N2O5/c1-21(2)20-34-22(3)36-31-27(32)17-16-23-10-9-11-24(18-23)19-30-28(25-12-5-4-6-13-25)29(33)35-26-14-7-8-15-26/h9-11,16-18,21-22,25-26,28,30H,4-8,12-15,19-20H2,1-3H3,(H,31,32)/t22?,28-/m0/s1
• InChIKey: XLPRRZDGXXPAQK-WNWQKLGWSA-N
• XLogP: 5.29
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate?

The IUPAC name of cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate (CID 91577214) is cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate.

What is the SMILES notation for cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate?

The canonical SMILES for cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate is CC(C)COC(C)ONC(=O)C=Cc1cccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)c1.

What is the InChIKey of cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate?

The InChIKey is XLPRRZDGXXPAQK-WNWQKLGWSA-N. The full InChI is InChI=1S/C29H44N2O5/c1-21(2)20-34-22(3)36-31-27(32)17-16-23-10-9-11-24(18-23)19-30-28(25-12-5-4-6-13-25)29(33)35-26-14-7-8-15-26/h9-11,16-18,21-22,25-26,28,30H,4-8,12-15,19-20H2,1-3H3,(H,31,32)/t22?,28-/m0/s1.

What are the key properties of cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate?

cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate has a molecular weight of 500.68 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate is sourced from PubChem (CID 91577214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).