(R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide

C25H35N3O4 — CID 44430136

IUPAC(2R)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESC1CCC(CC1)C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@H](COCC3=CC=CC=C3)C#N
InChIInChI=1S/C25H35N3O4/c26-17-23(19-32-18-21-9-5-2-6-10-21)27-25(30)22(15-20-7-3-1-4-8-20)16-24(29)28-11-13-31-14-12-28/h2,5-6,9-10,20,22-23H,1,3-4,7-8,11-16,18-19H2,(H,27,30)/t22-,23-/m1/s1
InChIKeyOBMFUEMGYUSRPX-DHIUTWEWSA-N
MW441.60 g/mol
LogP2.80
Rot. Bonds10

About (R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide

(R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide (PubChem CID 44430136) has the molecular formula C25H35N3O4 and a molecular weight of 441.60 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound Name(R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide
PubChem CID44430136
Molecular FormulaC25H35N3O4
Molecular Weight441.60 g/mol
Exact Mass441.26
IUPAC Name(2R)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESC1CCC(CC1)C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@H](COCC3=CC=CC=C3)C#N
InChIInChI=1S/C25H35N3O4/c26-17-23(19-32-18-21-9-5-2-6-10-21)27-25(30)22(15-20-7-3-1-4-8-20)16-24(29)28-11-13-31-14-12-28/h2,5-6,9-10,20,22-23H,1,3-4,7-8,11-16,18-19H2,(H,27,30)/t22-,23-/m1/s1
InChIKeyOBMFUEMGYUSRPX-DHIUTWEWSA-N
XLogP2.80
TPSA91.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity628

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide?
The IUPAC name of (R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide (CID 44430136) is (2R)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for (R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide?
The canonical SMILES for (R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide is C1CCC(CC1)C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@H](COCC3=CC=CC=C3)C#N.
What is the InChIKey of (R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide?
The InChIKey is OBMFUEMGYUSRPX-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H35N3O4/c26-17-23(19-32-18-21-9-5-2-6-10-21)27-25(30)22(15-20-7-3-1-4-8-20)16-24(29)28-11-13-31-14-12-28/h2,5-6,9-10,20,22-23H,1,3-4,7-8,11-16,18-19H2,(H,27,30)/t22-,23-/m1/s1.
What are the key properties of (R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide?
(R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide has a molecular weight of 441.60 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide is sourced from PubChem (CID 44430136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).