4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid

C32H42N2O6 — CID 68800733

About 4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid

4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 68800733) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is 4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 68800733
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: 4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid
• SMILES: C=CCCC[C@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(OC)CC1C(=O)O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C32H42N2O6/c1-6-7-9-14-25(24-17-15-23(16-18-24)22-12-10-8-11-13-22)19-27(33-31(38)40-32(2,3)4)29(35)34-21-26(39-5)20-28(34)30(36)37/h6,8,10-13,15-18,25-28H,1,7,9,14,19-21H2,2-5H3,(H,33,38)(H,36,37)/t25-,26?,27+,28?/m1/s1
• InChIKey: PXVNFNRFUBQYJC-PXIZKRJNSA-N
• XLogP: 5.78
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid (CID 68800733) is 4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid is C=CCCC[C@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(OC)CC1C(=O)O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is PXVNFNRFUBQYJC-PXIZKRJNSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-6-7-9-14-25(24-17-15-23(16-18-24)22-12-10-8-11-13-22)19-27(33-31(38)40-32(2,3)4)29(35)34-21-26(39-5)20-28(34)30(36)37/h6,8,10-13,15-18,25-28H,1,7,9,14,19-21H2,2-5H3,(H,33,38)(H,36,37)/t25-,26?,27+,28?/m1/s1.

What are the key properties of 4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid?

4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 550.70 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68800733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).