(2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C43H48N4O8 — CID 500763

About (2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 500763) has the molecular formula C43H48N4O8 and a molecular weight of 748.88 g/mol. Its IUPAC name is (2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-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)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 500763
• Molecular Formula: C43H48N4O8
• Molecular Weight: 748.88 g/mol
• Exact Mass: 748.35
• IUPAC Name: (2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-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](NC(=O)COc1c(C)cccc1C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C43H48N4O8/c1-8-28-22-43(28,41(51)52)46-39(49)34-20-30(55-35-21-32(27-15-10-9-11-16-27)44-33-19-29(53-7)17-18-31(33)35)23-47(34)40(50)38(42(4,5)6)45-36(48)24-54-37-25(2)13-12-14-26(37)3/h8-19,21,28,30,34,38H,1,20,22-24H2,2-7H3,(H,45,48)(H,46,49)(H,51,52)/t28-,30+,34-,38+,43?/m0/s1
• InChIKey: PORRUIXHNFVVJV-UELWSCPASA-N
• XLogP: 5.63
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.88
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-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)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 500763) is (2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-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)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-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)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-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](NC(=O)COc1c(C)cccc1C)C(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is PORRUIXHNFVVJV-UELWSCPASA-N. The full InChI is InChI=1S/C43H48N4O8/c1-8-28-22-43(28,41(51)52)46-39(49)34-20-30(55-35-21-32(27-15-10-9-11-16-27)44-33-19-29(53-7)17-18-31(33)35)23-47(34)40(50)38(42(4,5)6)45-36(48)24-54-37-25(2)13-12-14-26(37)3/h8-19,21,28,30,34,38H,1,20,22-24H2,2-7H3,(H,45,48)(H,46,49)(H,51,52)/t28-,30+,34-,38+,43?/m0/s1.

What are the key properties of (2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 748.88 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 500763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).