3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide

C21H27FN4O2 — CID 44565238

IUPAC3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-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)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C21H27FN4O2/c1-21(2,24-12-20(28)26-13-15(22)8-16(26)11-23)10-19(27)25-18-9-17(18)14-6-4-3-5-7-14/h3-7,15-18,24H,8-10,12-13H2,1-2H3,(H,25,27)/t15-,16-,17+,18-/m0/s1
InChIKeyPHBKFIYPYAZJNF-FJIDUMEYSA-N
MW386.47 g/mol
LogP1.88
Rot. Bonds7

About 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide

3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide (PubChem CID 44565238) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide.

Molecular Properties

Compound Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide
PubChem CID44565238
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-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)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C21H27FN4O2/c1-21(2,24-12-20(28)26-13-15(22)8-16(26)11-23)10-19(27)25-18-9-17(18)14-6-4-3-5-7-14/h3-7,15-18,24H,8-10,12-13H2,1-2H3,(H,25,27)/t15-,16-,17+,18-/m0/s1
InChIKeyPHBKFIYPYAZJNF-FJIDUMEYSA-N
XLogP1.88
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide with MolForge

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Related Compounds

Cypromin
CID 90993
BN-201
CID 66610682
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
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
(2S)-1-(2-{[4-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11545508

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide?
The IUPAC name of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide (CID 44565238) is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide.
What is the SMILES notation for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide?
The canonical SMILES for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-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)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide?
The InChIKey is PHBKFIYPYAZJNF-FJIDUMEYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-21(2,24-12-20(28)26-13-15(22)8-16(26)11-23)10-19(27)25-18-9-17(18)14-6-4-3-5-7-14/h3-7,15-18,24H,8-10,12-13H2,1-2H3,(H,25,27)/t15-,16-,17+,18-/m0/s1.
What are the key properties of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide?
3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide has a molecular weight of 386.47 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide is sourced from PubChem (CID 44565238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).