(2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide

C27H44N4O3 — CID 20601567

IUPAC(2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESC[C@@H]1CCCC[C@H]1N1CC[C@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1
InChIInChI=1S/C27H44N4O3/c1-21-7-5-6-10-24(21)31-12-11-27(19-28,20-31)29-26(33)23(17-22-8-3-2-4-9-22)18-25(32)30-13-15-34-16-14-30/h21-24H,2-18,20H2,1H3,(H,29,33)/t21-,23-,24-,27-/m1/s1
InChIKeySMEAJUSGARPOHR-VBHAUSMQSA-N
MW472.67 g/mol
LogP3.48
Rot. Bonds7

About (2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide

(2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 20601567) has the molecular formula C27H44N4O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is (2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
PubChem CID20601567
Molecular FormulaC27H44N4O3
Molecular Weight472.67 g/mol
Exact Mass472.34
IUPAC Name(2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESC[C@@H]1CCCC[C@H]1N1CC[C@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1
InChIInChI=1S/C27H44N4O3/c1-21-7-5-6-10-24(21)31-12-11-27(19-28,20-31)29-26(33)23(17-22-8-3-2-4-9-22)18-25(32)30-13-15-34-16-14-30/h21-24H,2-18,20H2,1H3,(H,29,33)/t21-,23-,24-,27-/m1/s1
InChIKeySMEAJUSGARPOHR-VBHAUSMQSA-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

Analyze (2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of (2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide (CID 20601567) is (2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for (2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for (2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide is C[C@@H]1CCCC[C@H]1N1CC[C@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1.
What is the InChIKey of (2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is SMEAJUSGARPOHR-VBHAUSMQSA-N. The full InChI is InChI=1S/C27H44N4O3/c1-21-7-5-6-10-24(21)31-12-11-27(19-28,20-31)29-26(33)23(17-22-8-3-2-4-9-22)18-25(32)30-13-15-34-16-14-30/h21-24H,2-18,20H2,1H3,(H,29,33)/t21-,23-,24-,27-/m1/s1.
What are the key properties of (2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
(2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-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-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 20601567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).