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

C32H43ClN2O8 — CID 139547649

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

[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate (PubChem CID 139547649) has the molecular formula C32H43ClN2O8 and a molecular weight of 619.16 g/mol. Its IUPAC name is [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate.

Molecular Properties

• Compound Name: [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
• PubChem CID: 139547649
• Molecular Formula: C32H43ClN2O8
• Molecular Weight: 619.16 g/mol
• Exact Mass: 618.27
• IUPAC Name: [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
• SMILES: CCC(CC)(CNC(=O)OC(C)(C)C)C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C32H43ClN2O8/c1-8-32(9-2,20-35-29(39)43-30(3,4)5)28(38)41-21-40-27(37)31(6,7)42-25-16-10-22(11-17-25)18-19-34-26(36)23-12-14-24(33)15-13-23/h10-17H,8-9,18-21H2,1-7H3,(H,34,36)(H,35,39)
• InChIKey: QBBMFTPKAKWRSS-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.16
LogP ≤ 5	5.84
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 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate?

The IUPAC name of [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate (CID 139547649) is [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate.

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

The canonical SMILES for [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate is CCC(CC)(CNC(=O)OC(C)(C)C)C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.

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

The InChIKey is QBBMFTPKAKWRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O8/c1-8-32(9-2,20-35-29(39)43-30(3,4)5)28(38)41-21-40-27(37)31(6,7)42-25-16-10-22(11-17-25)18-19-34-26(36)23-12-14-24(33)15-13-23/h10-17H,8-9,18-21H2,1-7H3,(H,34,36)(H,35,39).

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

[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate has a molecular weight of 619.16 g/mol, XLogP of 5.84, 14 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 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate is sourced from PubChem (CID 139547649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).