4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate

C33H35NO7 — CID 126006535

About 4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate

4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate (PubChem CID 126006535) has the molecular formula C33H35NO7 and a molecular weight of 557.64 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate.

Molecular Properties

• Compound Name: 4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate
• PubChem CID: 126006535
• Molecular Formula: C33H35NO7
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.24
• IUPAC Name: 4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate
• SMILES: O=C(C[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)OCc1ccccc1
• InChI: InChI=1S/C33H35NO7/c35-30(28-18-16-27(17-19-28)26-14-8-3-9-15-26)23-40-32(37)29(20-31(36)39-21-24-10-4-1-5-11-24)34-33(38)41-22-25-12-6-2-7-13-25/h1-2,4-7,10-13,16-19,26,29H,3,8-9,14-15,20-23H2,(H,34,38)/t29-/m1/s1
• InChIKey: UJFFLUDLUSSVNP-GDLZYMKVSA-N
• XLogP: 5.89
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate?

The IUPAC name of 4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate (CID 126006535) is 4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate.

What is the SMILES notation for 4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate?

The canonical SMILES for 4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate is O=C(C[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)OCc1ccccc1.

What is the InChIKey of 4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate?

The InChIKey is UJFFLUDLUSSVNP-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H35NO7/c35-30(28-18-16-27(17-19-28)26-14-8-3-9-15-26)23-40-32(37)29(20-31(36)39-21-24-10-4-1-5-11-24)34-33(38)41-22-25-12-6-2-7-13-25/h1-2,4-7,10-13,16-19,26,29H,3,8-9,14-15,20-23H2,(H,34,38)/t29-/m1/s1.

What are the key properties of 4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate?

4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate has a molecular weight of 557.64 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate is sourced from PubChem (CID 126006535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).