ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate

C24H38N2O7S — CID 10028874

About ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate

ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate (PubChem CID 10028874) has the molecular formula C24H38N2O7S and a molecular weight of 498.64 g/mol. Its IUPAC name is ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate
• PubChem CID: 10028874
• Molecular Formula: C24H38N2O7S
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.24
• IUPAC Name: ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate
• SMILES: CCOC(=O)C(c1csc(NC(=O)OC(C)(C)C)n1)C(CC1CCCC1)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H38N2O7S/c1-8-30-19(27)18(16-14-34-20(25-16)26-21(28)32-23(2,3)4)17(13-15-11-9-10-12-15)31-22(29)33-24(5,6)7/h14-15,17-18H,8-13H2,1-7H3,(H,25,26,28)
• InChIKey: XLPUOGBKWXRFIE-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate?

The IUPAC name of ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate (CID 10028874) is ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate.

What is the SMILES notation for ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate?

The canonical SMILES for ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate is CCOC(=O)C(c1csc(NC(=O)OC(C)(C)C)n1)C(CC1CCCC1)OC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate?

The InChIKey is XLPUOGBKWXRFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O7S/c1-8-30-19(27)18(16-14-34-20(25-16)26-21(28)32-23(2,3)4)17(13-15-11-9-10-12-15)31-22(29)33-24(5,6)7/h14-15,17-18H,8-13H2,1-7H3,(H,25,26,28).

What are the key properties of ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate?

ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate has a molecular weight of 498.64 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate is sourced from PubChem (CID 10028874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).