(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C37H40N4O8S2 — CID 500837

About (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 500837) has the molecular formula C37H40N4O8S2 and a molecular weight of 732.88 g/mol. Its IUPAC name is (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 500837
• Molecular Formula: C37H40N4O8S2
• Molecular Weight: 732.88 g/mol
• Exact Mass: 732.23
• IUPAC Name: (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-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)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NS(=O)(=O)c1cccs1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C37H40N4O8S2/c1-6-23-20-37(23,35(44)45)39-33(42)29-18-25(21-41(29)34(43)32(36(2,3)4)40-51(46,47)31-13-10-16-50-31)49-30-19-27(22-11-8-7-9-12-22)38-28-17-24(48-5)14-15-26(28)30/h6-17,19,23,25,29,32,40H,1,18,20-21H2,2-5H3,(H,39,42)(H,44,45)/t23-,25+,29-,32+,37?/m0/s1
• InChIKey: LCJSHSWINVWDAH-FTIZMMSXSA-N
• XLogP: 4.86
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 500837) is (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-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)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-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)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NS(=O)(=O)c1cccs1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is LCJSHSWINVWDAH-FTIZMMSXSA-N. The full InChI is InChI=1S/C37H40N4O8S2/c1-6-23-20-37(23,35(44)45)39-33(42)29-18-25(21-41(29)34(43)32(36(2,3)4)40-51(46,47)31-13-10-16-50-31)49-30-19-27(22-11-8-7-9-12-22)38-28-17-24(48-5)14-15-26(28)30/h6-17,19,23,25,29,32,40H,1,18,20-21H2,2-5H3,(H,39,42)(H,44,45)/t23-,25+,29-,32+,37?/m0/s1.

What are the key properties of (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 732.88 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 500837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).