(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C38H39FN4O6 — CID 500816

About (2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 500816) has the molecular formula C38H39FN4O6 and a molecular weight of 666.75 g/mol. Its IUPAC name is (2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 500816
• Molecular Formula: C38H39FN4O6
• Molecular Weight: 666.75 g/mol
• Exact Mass: 666.29
• IUPAC Name: (2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1ccccc1F)C(C)C)C(=O)O
• InChI: InChI=1S/C38H39FN4O6/c1-5-24-20-38(24,37(46)47)42-35(44)32-18-26(21-43(32)36(45)34(22(2)3)41-29-14-10-9-13-28(29)39)49-33-19-30(23-11-7-6-8-12-23)40-31-17-25(48-4)15-16-27(31)33/h5-17,19,22,24,26,32,34,41H,1,18,20-21H2,2-4H3,(H,42,44)(H,46,47)/t24-,26+,32-,34-,38?/m0/s1
• InChIKey: MWSOTRMUBBBIJV-DWTYTBROSA-N
• XLogP: 5.68
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of (2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 500816) is (2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for (2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for (2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1ccccc1F)C(C)C)C(=O)O.

What is the InChIKey of (2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is MWSOTRMUBBBIJV-DWTYTBROSA-N. The full InChI is InChI=1S/C38H39FN4O6/c1-5-24-20-38(24,37(46)47)42-35(44)32-18-26(21-43(32)36(45)34(22(2)3)41-29-14-10-9-13-28(29)39)49-33-19-30(23-11-7-6-8-12-23)40-31-17-25(48-4)15-16-27(31)33/h5-17,19,22,24,26,32,34,41H,1,18,20-21H2,2-4H3,(H,42,44)(H,46,47)/t24-,26+,32-,34-,38?/m0/s1.

What are the key properties of (2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 666.75 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(2-fluoroanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 500816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).