ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C25H46N2O6 — CID 135248445

About ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 135248445) has the molecular formula C25H46N2O6 and a molecular weight of 470.65 g/mol. Its IUPAC name is ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
• PubChem CID: 135248445
• Molecular Formula: C25H46N2O6
• Molecular Weight: 470.65 g/mol
• Exact Mass: 470.34
• IUPAC Name: ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
• SMILES: CCOC(=O)CCCN(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H46N2O6/c1-8-31-21(28)16-12-17-26(22(29)32-24(2,3)4)18-13-19-27(20-14-10-9-11-15-20)23(30)33-25(5,6)7/h20H,8-19H2,1-7H3
• InChIKey: UQUCRCCWQBAJLY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?

The IUPAC name of ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 135248445) is ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

What is the SMILES notation for ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?

The canonical SMILES for ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CCOC(=O)CCCN(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)C(=O)OC(C)(C)C.

What is the InChIKey of ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?

The InChIKey is UQUCRCCWQBAJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O6/c1-8-31-21(28)16-12-17-26(22(29)32-24(2,3)4)18-13-19-27(20-14-10-9-11-15-20)23(30)33-25(5,6)7/h20H,8-19H2,1-7H3.

What are the key properties of ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?

ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 470.65 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 135248445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).