(2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide

C17H21N3O4 — CID 173398428

IUPAC(2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)NCC=O
InChIInChI=1S/C17H21N3O4/c1-12(15(22)18-9-11-21)19-16(23)14-8-5-10-20(14)17(24)13-6-3-2-4-7-13/h2-4,6-7,11-12,14H,5,8-10H2,1H3,(H,18,22)(H,19,23)/t12-,14-/m0/s1
InChIKeyLSQKHORYRKTSAV-JSGCOSHPSA-N
MW331.37 g/mol
LogP0.11
Rot. Bonds6

About (2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 173398428) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide
PubChem CID173398428
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)NCC=O
InChIInChI=1S/C17H21N3O4/c1-12(15(22)18-9-11-21)19-16(23)14-8-5-10-20(14)17(24)13-6-3-2-4-7-13/h2-4,6-7,11-12,14H,5,8-10H2,1H3,(H,18,22)(H,19,23)/t12-,14-/m0/s1
InChIKeyLSQKHORYRKTSAV-JSGCOSHPSA-N
XLogP0.11
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 163762141
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
N-(3-aminobutyl)-1-benzoylpyrrolidine-2-carboxamide
CID 119498752
(2S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 95303706
benzyl (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 150631043
(2R)-1-benzoyl-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 51605166
(2S)-1-benzoyl-N-methoxypyrrolidine-2-carboxamide
CID 11345650
(2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 139809503
1-benzoyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-2-carboxamide
CID 154797641
(2S)-1-benzoyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 92668243
1-benzoyl-N-(3-hydroxy-4-methylpentyl)piperidine-2-carboxamide
CID 111461020

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide (CID 173398428) is (2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)NCC=O.
What is the InChIKey of (2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LSQKHORYRKTSAV-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-12(15(22)18-9-11-21)19-16(23)14-8-5-10-20(14)17(24)13-6-3-2-4-7-13/h2-4,6-7,11-12,14H,5,8-10H2,1H3,(H,18,22)(H,19,23)/t12-,14-/m0/s1.
What are the key properties of (2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173398428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).