[(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

C44H56N4O4 — CID 69076949

IUPAC[(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILESCC(C)C[C@H](NC(=O)NC1CCC(CCN2[C@@H]3CC[C@@H]2CC(OC(=O)C(CO)c2ccccc2)C3)CC1)C(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H56N4O4/c1-31(2)26-41(44(30-45,34-14-8-4-9-15-34)35-16-10-5-11-17-35)47-43(51)46-36-20-18-32(19-21-36)24-25-48-37-22-23-38(48)28-39(27-37)52-42(50)40(29-49)33-12-6-3-7-13-33/h3-17,31-32,36-41,49H,18-29H2,1-2H3,(H2,46,47,51)/t32?,36?,37-,38-,40?,41+/m1/s1
InChIKeyXHWCXKBMIXBLIV-LYYZPZEHSA-N
MW704.96 g/mol
LogP7.47
Rot. Bonds14

About [(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

[(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate (PubChem CID 69076949) has the molecular formula C44H56N4O4 and a molecular weight of 704.96 g/mol. Its IUPAC name is [(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
PubChem CID69076949
Molecular FormulaC44H56N4O4
Molecular Weight704.96 g/mol
Exact Mass704.43
IUPAC Name[(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILESCC(C)C[C@H](NC(=O)NC1CCC(CCN2[C@@H]3CC[C@@H]2CC(OC(=O)C(CO)c2ccccc2)C3)CC1)C(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H56N4O4/c1-31(2)26-41(44(30-45,34-14-8-4-9-15-34)35-16-10-5-11-17-35)47-43(51)46-36-20-18-32(19-21-36)24-25-48-37-22-23-38(48)28-39(27-37)52-42(50)40(29-49)33-12-6-3-7-13-33/h3-17,31-32,36-41,49H,18-29H2,1-2H3,(H2,46,47,51)/t32?,36?,37-,38-,40?,41+/m1/s1
InChIKeyXHWCXKBMIXBLIV-LYYZPZEHSA-N
XLogP7.47
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.96
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,5S)-8-[2-[4-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 11592816
1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea
CID 91464277
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 70234124
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6334600
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6931560
1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea
CID 11706448
[(1S,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98119008
1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
CID 11641933
bis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid;dihydrate
CID 71463801
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate
CID 23624044
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid
CID 67047641
bis([(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid
CID 131632429

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The IUPAC name of [(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate (CID 69076949) is [(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate is CC(C)C[C@H](NC(=O)NC1CCC(CCN2[C@@H]3CC[C@@H]2CC(OC(=O)C(CO)c2ccccc2)C3)CC1)C(C#N)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The InChIKey is XHWCXKBMIXBLIV-LYYZPZEHSA-N. The full InChI is InChI=1S/C44H56N4O4/c1-31(2)26-41(44(30-45,34-14-8-4-9-15-34)35-16-10-5-11-17-35)47-43(51)46-36-20-18-32(19-21-36)24-25-48-37-22-23-38(48)28-39(27-37)52-42(50)40(29-49)33-12-6-3-7-13-33/h3-17,31-32,36-41,49H,18-29H2,1-2H3,(H2,46,47,51)/t32?,36?,37-,38-,40?,41+/m1/s1.
What are the key properties of [(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
[(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate has a molecular weight of 704.96 g/mol, XLogP of 7.47, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-8-[2-[4-[[(2S)-1-cyano-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 69076949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).