3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide

C19H26N4O2 — CID 11580945

IUPAC3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide
SMILESCCC(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIInChI=1S/C19H26N4O2/c1-2-17(15-7-4-3-5-8-15)22-18(24)10-11-21-14-19(25)23-12-6-9-16(23)13-20/h3-5,7-8,16-17,21H,2,6,9-12,14H2,1H3,(H,22,24)/t16-,17?/m0/s1
InChIKeyWGVCCFSNQUSAKL-BHWOMJMDSA-N
MW342.44 g/mol
LogP1.75
Rot. Bonds8

About 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide

3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide (PubChem CID 11580945) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide
PubChem CID11580945
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide
SMILESCCC(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIInChI=1S/C19H26N4O2/c1-2-17(15-7-4-3-5-8-15)22-18(24)10-11-21-14-19(25)23-12-6-9-16(23)13-20/h3-5,7-8,16-17,21H,2,6,9-12,14H2,1H3,(H,22,24)/t16-,17?/m0/s1
InChIKeyWGVCCFSNQUSAKL-BHWOMJMDSA-N
XLogP1.75
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N-benzyl-2-(1-pyrrolidinyl)-, hydrochloride
CID 2959243
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
2-[3-[2-[2-cyano-(S)-pyrrolidin-1-yl]-2-oxoethylamino]-3-methyl-1-oxobutyl]-1,3-dihydroisoindole
CID 10383508
(2S)-1-{2-[(2-phenylethyl)amino]acetyl}pyrrolidine-2-carbonitrile
CID 11076103
Smac peptido-mimetic 6h
CID 11176734
Smac peptido-mimetic 1
CID 11200722
L-Alanyl-L-valyl-N-(diphenylmethyl)-L-prolinamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 11395933
3-[2-(2-Cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-phenethylpropionamide
CID 11566106
(2S)-1-(2-{[2-methyl-4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-2-yl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11581458
N-Benzyl-3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-propionamide
CID 11645337

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide?
The IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide (CID 11580945) is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide.
What is the SMILES notation for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide?
The canonical SMILES for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide is CCC(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1.
What is the InChIKey of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide?
The InChIKey is WGVCCFSNQUSAKL-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-2-17(15-7-4-3-5-8-15)22-18(24)10-11-21-14-19(25)23-12-6-9-16(23)13-20/h3-5,7-8,16-17,21H,2,6,9-12,14H2,1H3,(H,22,24)/t16-,17?/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide?
3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide has a molecular weight of 342.44 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-phenylpropyl)propanamide is sourced from PubChem (CID 11580945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).