(2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid

C41H50N2O7 — CID 149220259

About (2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid (PubChem CID 149220259) has the molecular formula C41H50N2O7 and a molecular weight of 682.86 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
• PubChem CID: 149220259
• Molecular Formula: C41H50N2O7
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.36
• IUPAC Name: (2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
• SMILES: C=CCCCCC[C@H](CC(=O)OCC(C)(C)CC=C)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)c(C=C)cc23)C[C@H]1C(=O)O
• InChI: InChI=1S/C41H50N2O7/c1-7-10-11-12-14-19-30(22-38(44)49-27-41(4,5)20-8-2)39(45)43-26-31(23-35(43)40(46)47)50-37-24-33(29-17-15-13-16-18-29)42-34-25-36(48-6)28(9-3)21-32(34)37/h7-9,13,15-18,21,24-25,30-31,35H,1-3,10-12,14,19-20,22-23,26-27H2,4-6H3,(H,46,47)/t30-,31-,35+/m1/s1
• InChIKey: XIHNOQBKEUPQJQ-MCQSSSDPSA-N
• XLogP: 8.27
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid (CID 149220259) is (2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid is C=CCCCCC[C@H](CC(=O)OCC(C)(C)CC=C)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)c(C=C)cc23)C[C@H]1C(=O)O.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?

The InChIKey is XIHNOQBKEUPQJQ-MCQSSSDPSA-N. The full InChI is InChI=1S/C41H50N2O7/c1-7-10-11-12-14-19-30(22-38(44)49-27-41(4,5)20-8-2)39(45)43-26-31(23-35(43)40(46)47)50-37-24-33(29-17-15-13-16-18-29)42-34-25-36(48-6)28(9-3)21-32(34)37/h7-9,13,15-18,21,24-25,30-31,35H,1-3,10-12,14,19-20,22-23,26-27H2,4-6H3,(H,46,47)/t30-,31-,35+/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 682.86 g/mol, XLogP of 8.27, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 149220259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).