(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C35H44N4O5 — CID 68803795

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 68803795) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 68803795
• Molecular Formula: C35H44N4O5
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.33
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• SMILES: CCNC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCC1)C(C)(C)C
• InChI: InChI=1S/C35H44N4O5/c1-6-36-33(41)30-19-25(22-39(30)34(42)27(35(2,3)4)20-32(40)38-16-10-11-17-38)44-31-21-28(23-12-8-7-9-13-23)37-29-18-24(43-5)14-15-26(29)31/h7-9,12-15,18,21,25,27,30H,6,10-11,16-17,19-20,22H2,1-5H3,(H,36,41)/t25-,27-,30+/m1/s1
• InChIKey: WCBFVFMHASXFIF-AHKAMDFCSA-N
• XLogP: 5.07
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 68803795) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCC1)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is WCBFVFMHASXFIF-AHKAMDFCSA-N. The full InChI is InChI=1S/C35H44N4O5/c1-6-36-33(41)30-19-25(22-39(30)34(42)27(35(2,3)4)20-32(40)38-16-10-11-17-38)44-31-21-28(23-12-8-7-9-13-23)37-29-18-24(43-5)14-15-26(29)31/h7-9,12-15,18,21,25,27,30H,6,10-11,16-17,19-20,22H2,1-5H3,(H,36,41)/t25-,27-,30+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 600.76 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 68803795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).