N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide

C26H26N4O4 — CID 164620467

IUPACN-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
SMILESO=C(NCCc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C26H26N4O4/c31-23(17-29-25(33)20-13-15-27-21-10-5-4-9-19(20)21)30-16-6-11-22(30)24(32)26(34)28-14-12-18-7-2-1-3-8-18/h1-5,7-10,13,15,22H,6,11-12,14,16-17H2,(H,28,34)(H,29,33)/t22-/m0/s1
InChIKeyACYWESVNYSSOJX-QFIPXVFZSA-N
MW458.52 g/mol
LogP1.88
Rot. Bonds8

About N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide

N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide (PubChem CID 164620467) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
PubChem CID164620467
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC NameN-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
SMILESO=C(NCCc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C26H26N4O4/c31-23(17-29-25(33)20-13-15-27-21-10-5-4-9-19(20)21)30-16-6-11-22(30)24(32)26(34)28-14-12-18-7-2-1-3-8-18/h1-5,7-10,13,15,22H,6,11-12,14,16-17H2,(H,28,34)(H,29,33)/t22-/m0/s1
InChIKeyACYWESVNYSSOJX-QFIPXVFZSA-N
XLogP1.88
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide (CID 164620467) is N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide is O=C(NCCc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide?
The InChIKey is ACYWESVNYSSOJX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N4O4/c31-23(17-29-25(33)20-13-15-27-21-10-5-4-9-19(20)21)30-16-6-11-22(30)24(32)26(34)28-14-12-18-7-2-1-3-8-18/h1-5,7-10,13,15,22H,6,11-12,14,16-17H2,(H,28,34)(H,29,33)/t22-/m0/s1.
What are the key properties of N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide?
N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 164620467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).