(2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide

C27H44N4O3 — CID 70078177

IUPAC(2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCC1CCC(C[C@H](CC(=O)N2CCOCC2)C(=O)NC2(C#N)CCN(C3CCCCC3)C2)CC1
InChIInChI=1S/C27H44N4O3/c1-21-7-9-22(10-8-21)17-23(18-25(32)30-13-15-34-16-14-30)26(33)29-27(19-28)11-12-31(20-27)24-5-3-2-4-6-24/h21-24H,2-18,20H2,1H3,(H,29,33)/t21?,22?,23-,27?/m1/s1
InChIKeyOIKYVJJCWDKIHH-SBFRTEKQSA-N
MW472.67 g/mol
LogP3.48
Rot. Bonds7

About (2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide

(2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 70078177) has the molecular formula C27H44N4O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is (2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
PubChem CID70078177
Molecular FormulaC27H44N4O3
Molecular Weight472.67 g/mol
Exact Mass472.34
IUPAC Name(2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCC1CCC(C[C@H](CC(=O)N2CCOCC2)C(=O)NC2(C#N)CCN(C3CCCCC3)C2)CC1
InChIInChI=1S/C27H44N4O3/c1-21-7-9-22(10-8-21)17-23(18-25(32)30-13-15-34-16-14-30)26(33)29-27(19-28)11-12-31(20-27)24-5-3-2-4-6-24/h21-24H,2-18,20H2,1H3,(H,29,33)/t21?,22?,23-,27?/m1/s1
InChIKeyOIKYVJJCWDKIHH-SBFRTEKQSA-N
XLogP3.48
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[3-cyano-1-(3,3-dimethylcyclohexyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 59972940
(2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 20601567
N-[1-[[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260593
N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 18768952
N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
CID 22063285
(2R)-N-[(3S)-3-cyanopyrrolidin-3-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 70190059
N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 18768951
cis-(1S,2R)-1-[[(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-2-ethylcyclopropane-1-carboxamide
CID 59066412
2-(cyclohexylmethyl)-N-(2-methyl-4-oxooxolan-2-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 91319141
N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide
CID 22063220
N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide
CID 91247819
4-cyano-4-[[3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]piperidine-1-carboxylic acid
CID 22063230

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of (2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide (CID 70078177) is (2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for (2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for (2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide is CC1CCC(C[C@H](CC(=O)N2CCOCC2)C(=O)NC2(C#N)CCN(C3CCCCC3)C2)CC1.
What is the InChIKey of (2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is OIKYVJJCWDKIHH-SBFRTEKQSA-N. The full InChI is InChI=1S/C27H44N4O3/c1-21-7-9-22(10-8-21)17-23(18-25(32)30-13-15-34-16-14-30)26(33)29-27(19-28)11-12-31(20-27)24-5-3-2-4-6-24/h21-24H,2-18,20H2,1H3,(H,29,33)/t21?,22?,23-,27?/m1/s1.
What are the key properties of (2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide?
(2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 472.67 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 70078177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).