[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate

C32H41ClN2O8 — CID 139547785

About [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate

[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate (PubChem CID 139547785) has the molecular formula C32H41ClN2O8 and a molecular weight of 617.14 g/mol. Its IUPAC name is [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
• PubChem CID: 139547785
• Molecular Formula: C32H41ClN2O8
• Molecular Weight: 617.14 g/mol
• Exact Mass: 616.26
• IUPAC Name: [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCC1(C(=O)OCOC(=O)C(C)(C)Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2)CCCC1
• InChI: InChI=1S/C32H41ClN2O8/c1-30(2,3)43-29(39)35-20-32(17-6-7-18-32)28(38)41-21-40-27(37)31(4,5)42-25-14-8-22(9-15-25)16-19-34-26(36)23-10-12-24(33)13-11-23/h8-15H,6-7,16-21H2,1-5H3,(H,34,36)(H,35,39)
• InChIKey: HSCPLLIIGBBVPA-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.14
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate?

The IUPAC name of [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate (CID 139547785) is [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate.

What is the SMILES notation for [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate?

The canonical SMILES for [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate is CC(C)(C)OC(=O)NCC1(C(=O)OCOC(=O)C(C)(C)Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2)CCCC1.

What is the InChIKey of [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate?

The InChIKey is HSCPLLIIGBBVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN2O8/c1-30(2,3)43-29(39)35-20-32(17-6-7-18-32)28(38)41-21-40-27(37)31(4,5)42-25-14-8-22(9-15-25)16-19-34-26(36)23-10-12-24(33)13-11-23/h8-15H,6-7,16-21H2,1-5H3,(H,34,36)(H,35,39).

What are the key properties of [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate?

[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate has a molecular weight of 617.14 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 139547785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).