(2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide

C21H34N4O3 — CID 70190059

IUPAC(2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESN#C[C@]1(NC(=O)[C@H](CCC2CCCCC2)CC(=O)N2CCOCC2)CCNC1
InChIInChI=1S/C21H34N4O3/c22-15-21(8-9-23-16-21)24-20(27)18(7-6-17-4-2-1-3-5-17)14-19(26)25-10-12-28-13-11-25/h17-18,23H,1-14,16H2,(H,24,27)/t18-,21-/m1/s1
InChIKeyCCJUCTWXFSLIOE-WIYYLYMNSA-N
MW390.53 g/mol
LogP1.58
Rot. Bonds7

About (2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide

(2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 70190059) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is (2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide
PubChem CID70190059
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name(2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESN#C[C@]1(NC(=O)[C@H](CCC2CCCCC2)CC(=O)N2CCOCC2)CCNC1
InChIInChI=1S/C21H34N4O3/c22-15-21(8-9-23-16-21)24-20(27)18(7-6-17-4-2-1-3-5-17)14-19(26)25-10-12-28-13-11-25/h17-18,23H,1-14,16H2,(H,24,27)/t18-,21-/m1/s1
InChIKeyCCJUCTWXFSLIOE-WIYYLYMNSA-N
XLogP1.58
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 70067679
(2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 20601567
(2R)-N-[3-cyano-1-(3,3-dimethylcyclohexyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 59972940
(2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
CID 70078177
N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 18768952
2-(2-cyclohexylethylamino)-1-morpholin-4-ylethanone
CID 54932421
4-cyano-4-[[3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]piperidine-1-carboxylic acid
CID 22063230
2-(cyclohexylmethylamino)-1-morpholin-4-ylethanone
CID 21468665
N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 18768951
2-(cyclohexylmethyl)-N-(2-methyl-4-oxooxolan-2-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 91319141
cis-(1S,2R)-1-[[(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-2-ethylcyclopropane-1-carboxamide
CID 59066412
N-(1-cyanocyclohexyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetamide
CID 18208029

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of (2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide (CID 70190059) is (2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for (2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for (2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide is N#C[C@]1(NC(=O)[C@H](CCC2CCCCC2)CC(=O)N2CCOCC2)CCNC1.
What is the InChIKey of (2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is CCJUCTWXFSLIOE-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H34N4O3/c22-15-21(8-9-23-16-21)24-20(27)18(7-6-17-4-2-1-3-5-17)14-19(26)25-10-12-28-13-11-25/h17-18,23H,1-14,16H2,(H,24,27)/t18-,21-/m1/s1.
What are the key properties of (2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide?
(2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 390.53 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 70190059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).