3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide

C21H28N4O2 — CID 44565466

IUPAC3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H28N4O2/c1-21(2,23-14-20(27)25-10-6-9-16(25)13-22)12-19(26)24-18-11-17(18)15-7-4-3-5-8-15/h3-5,7-8,16-18,23H,6,9-12,14H2,1-2H3,(H,24,26)/t16-,17+,18-/m0/s1
InChIKeyIZBWMXFFQXEPFB-KSZLIROESA-N
MW368.48 g/mol
LogP1.93
Rot. Bonds7

About 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide

3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide (PubChem CID 44565466) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide.

Molecular Properties

Compound Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide
PubChem CID44565466
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H28N4O2/c1-21(2,23-14-20(27)25-10-6-9-16(25)13-22)12-19(26)24-18-11-17(18)15-7-4-3-5-8-15/h3-5,7-8,16-18,23H,6,9-12,14H2,1-2H3,(H,24,26)/t16-,17+,18-/m0/s1
InChIKeyIZBWMXFFQXEPFB-KSZLIROESA-N
XLogP1.93
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Cypromin
CID 90993
Rolicyprine
CID 60196287
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
(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
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
beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
CID 25271577

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide?
The IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide (CID 44565466) is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide.
What is the SMILES notation for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide?
The canonical SMILES for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide is CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide?
The InChIKey is IZBWMXFFQXEPFB-KSZLIROESA-N. The full InChI is InChI=1S/C21H28N4O2/c1-21(2,23-14-20(27)25-10-6-9-16(25)13-22)12-19(26)24-18-11-17(18)15-7-4-3-5-8-15/h3-5,7-8,16-18,23H,6,9-12,14H2,1-2H3,(H,24,26)/t16-,17+,18-/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide?
3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide has a molecular weight of 368.48 g/mol, XLogP of 1.93, 7 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]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide is sourced from PubChem (CID 44565466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).