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

C41H49N5O8 — CID 123749401

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

1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 123749401) has the molecular formula C41H49N5O8 and a molecular weight of 739.87 g/mol. Its IUPAC name is 1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 123749401
• Molecular Formula: C41H49N5O8
• Molecular Weight: 739.87 g/mol
• Exact Mass: 739.36
• IUPAC Name: 1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(CC(=O)N1CCCC[C@H]1C(N)=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C41H49N5O8/c1-6-25-22-41(25,39(51)52)44-37(49)33-19-27(54-34-21-30(24-12-8-7-9-13-24)43-31-18-26(53-5)15-16-28(31)34)23-46(33)38(50)29(40(2,3)4)20-35(47)45-17-11-10-14-32(45)36(42)48/h6-9,12-13,15-16,18,21,25,27,29,32-33H,1,10-11,14,17,19-20,22-23H2,2-5H3,(H2,42,48)(H,44,49)(H,51,52)/t25?,27-,29?,32+,33+,41?/m1/s1
• InChIKey: BBCJWTXIKZLWLI-ZDWMBUHJSA-N
• XLogP: 4.32
• TPSA: 181.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.87
LogP ≤ 5	4.32
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 1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 123749401) is 1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-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 1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(CC(=O)N1CCCC[C@H]1C(N)=O)C(C)(C)C)C(=O)O.

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

The InChIKey is BBCJWTXIKZLWLI-ZDWMBUHJSA-N. The full InChI is InChI=1S/C41H49N5O8/c1-6-25-22-41(25,39(51)52)44-37(49)33-19-27(54-34-21-30(24-12-8-7-9-13-24)43-31-18-26(53-5)15-16-28(31)34)23-46(33)38(50)29(40(2,3)4)20-35(47)45-17-11-10-14-32(45)36(42)48/h6-9,12-13,15-16,18,21,25,27,29,32-33H,1,10-11,14,17,19-20,22-23H2,2-5H3,(H2,42,48)(H,44,49)(H,51,52)/t25?,27-,29?,32+,33+,41?/m1/s1.

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

1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 739.87 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 123749401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).