(2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C36H40N4O6 — CID 500652

About (2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 500652) has the molecular formula C36H40N4O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is (2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 500652
• Molecular Formula: C36H40N4O6
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.29
• IUPAC Name: (2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C36H40N4O6/c1-3-25-20-36(25,35(44)45)39-33(42)30-18-26(21-40(30)34(43)32(37-22(2)41)24-14-8-5-9-15-24)46-31-19-29(23-12-6-4-7-13-23)38-28-17-11-10-16-27(28)31/h3-4,6-7,10-13,16-17,19,24-26,30,32H,1,5,8-9,14-15,18,20-21H2,2H3,(H,37,41)(H,39,42)(H,44,45)/t25-,26+,30-,32-,36?/m0/s1
• InChIKey: OHNIEJODDXSVAB-LVORELRQSA-N
• XLogP: 4.48
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 500652) is (2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)O.

What is the InChIKey of (2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is OHNIEJODDXSVAB-LVORELRQSA-N. The full InChI is InChI=1S/C36H40N4O6/c1-3-25-20-36(25,35(44)45)39-33(42)30-18-26(21-40(30)34(43)32(37-22(2)41)24-14-8-5-9-15-24)46-31-19-29(23-12-6-4-7-13-23)38-28-17-11-10-16-27(28)31/h3-4,6-7,10-13,16-17,19,24-26,30,32H,1,5,8-9,14-15,18,20-21H2,2H3,(H,37,41)(H,39,42)(H,44,45)/t25-,26+,30-,32-,36?/m0/s1.

What are the key properties of (2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 624.74 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 500652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).