N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide

C21H27ClN4O2 — CID 44565514

IUPACN-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H27ClN4O2/c1-21(2,24-13-20(28)26-9-3-4-16(26)12-23)11-19(27)25-18-10-17(18)14-5-7-15(22)8-6-14/h5-8,16-18,24H,3-4,9-11,13H2,1-2H3,(H,25,27)/t16-,17+,18-/m0/s1
InChIKeyZGQKJMNPBMEVCC-KSZLIROESA-N
MW402.93 g/mol
LogP2.58
Rot. Bonds7

About N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide

N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide (PubChem CID 44565514) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
PubChem CID44565514
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC NameN-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H27ClN4O2/c1-21(2,24-13-20(28)26-9-3-4-16(26)12-23)11-19(27)25-18-10-17(18)14-5-7-15(22)8-6-14/h5-8,16-18,24H,3-4,9-11,13H2,1-2H3,(H,25,27)/t16-,17+,18-/m0/s1
InChIKeyZGQKJMNPBMEVCC-KSZLIROESA-N
XLogP2.58
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10987927
(2S)-1-[2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11545508
1-[2-[[2-methyl-1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 18460861
(2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66762375
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
(2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763006
1-[2-[[1-(1,5-dimethyl-2-phenylimidazol-4-yl)-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69112199
(4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69232827
(2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763199
(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763427
N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
CID 91819605
3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2-phenylpropan-2-yl)propanamide
CID 68684792

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
The IUPAC name of N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide (CID 44565514) is N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide.
What is the SMILES notation for N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
The canonical SMILES for N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide is CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
The InChIKey is ZGQKJMNPBMEVCC-KSZLIROESA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-21(2,24-13-20(28)26-9-3-4-16(26)12-23)11-19(27)25-18-10-17(18)14-5-7-15(22)8-6-14/h5-8,16-18,24H,3-4,9-11,13H2,1-2H3,(H,25,27)/t16-,17+,18-/m0/s1.
What are the key properties of N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide has a molecular weight of 402.93 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide is sourced from PubChem (CID 44565514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).