methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate

C32H44N2O8 — CID 70066308

About methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate

methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate (PubChem CID 70066308) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate
• PubChem CID: 70066308
• Molecular Formula: C32H44N2O8
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.31
• IUPAC Name: methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate
• SMILES: CCOC(=O)C(NCC(CC(=O)OC)c1ccc(OC)c(OC2CCCC2)c1)c1ccc(NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C32H44N2O8/c1-7-40-30(36)29(21-12-15-24(16-13-21)34-31(37)42-32(2,3)4)33-20-23(19-28(35)39-6)22-14-17-26(38-5)27(18-22)41-25-10-8-9-11-25/h12-18,23,25,29,33H,7-11,19-20H2,1-6H3,(H,34,37)
• InChIKey: ZOGDYHUTZKNLRY-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
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 methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate?

The IUPAC name of methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate (CID 70066308) is methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate.

What is the SMILES notation for methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate?

The canonical SMILES for methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate is CCOC(=O)C(NCC(CC(=O)OC)c1ccc(OC)c(OC2CCCC2)c1)c1ccc(NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate?

The InChIKey is ZOGDYHUTZKNLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-7-40-30(36)29(21-12-15-24(16-13-21)34-31(37)42-32(2,3)4)33-20-23(19-28(35)39-6)22-14-17-26(38-5)27(18-22)41-25-10-8-9-11-25/h12-18,23,25,29,33H,7-11,19-20H2,1-6H3,(H,34,37).

What are the key properties of methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate?

methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate has a molecular weight of 584.71 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-[[2-ethoxy-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]amino]butanoate is sourced from PubChem (CID 70066308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).