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

C18H24N4O2 — CID 11566106

IUPAC3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCCc1ccccc1
InChIInChI=1S/C18H24N4O2/c19-13-16-7-4-12-22(16)18(24)14-20-10-9-17(23)21-11-8-15-5-2-1-3-6-15/h1-3,5-6,16,20H,4,7-12,14H2,(H,21,23)/t16-/m0/s1
InChIKeyHBNLROSMYAVTTQ-INIZCTEOSA-N
MW328.42 g/mol
LogP0.84
Rot. Bonds8

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

3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide (PubChem CID 11566106) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide
PubChem CID11566106
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCCc1ccccc1
InChIInChI=1S/C18H24N4O2/c19-13-16-7-4-12-22(16)18(24)14-20-10-9-17(23)21-11-8-15-5-2-1-3-6-15/h1-3,5-6,16,20H,4,7-12,14H2,(H,21,23)/t16-/m0/s1
InChIKeyHBNLROSMYAVTTQ-INIZCTEOSA-N
XLogP0.84
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.84
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

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 9906804
BN-201
CID 66610682
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
(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-(1-phenylpropyl)propionamide
CID 11580945
(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
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(1-methyl-1-phenylethyl)propionamide
CID 11702902
(2S)-1-(2-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11717090

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide (CID 11566106) is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide is N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCCc1ccccc1.
What is the InChIKey of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide?
The InChIKey is HBNLROSMYAVTTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O2/c19-13-16-7-4-12-22(16)18(24)14-20-10-9-17(23)21-11-8-15-5-2-1-3-6-15/h1-3,5-6,16,20H,4,7-12,14H2,(H,21,23)/t16-/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide?
3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-phenylethyl)propanamide has a molecular weight of 328.42 g/mol, XLogP of 0.84, 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-(2-phenylethyl)propanamide is sourced from PubChem (CID 11566106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).