[(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

C43H57N3O5 — CID 11592816

IUPAC[(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
SMILESCC(C)C[C@H](NC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2CC(OC(=O)C(CO)c2ccccc2)C3)CC1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H57N3O5/c1-30(2)26-40(43(50,33-14-8-4-9-15-33)34-16-10-5-11-17-34)45-42(49)44-35-20-18-31(19-21-35)24-25-46-36-22-23-37(46)28-38(27-36)51-41(48)39(29-47)32-12-6-3-7-13-32/h3-17,30-31,35-40,47,50H,18-29H2,1-2H3,(H2,44,45,49)/t31?,35?,36-,37+,38?,39?,40-/m0/s1
InChIKeyCRTRCIVZMJPKNM-OLGCDCFKSA-N
MW695.95 g/mol
LogP6.90
Rot. Bonds14

About [(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

[(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 (PubChem CID 11592816) has the molecular formula C43H57N3O5 and a molecular weight of 695.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11592816
Molecular FormulaC43H57N3O5
Molecular Weight695.95 g/mol
Exact Mass695.43
IUPAC Name[(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
SMILESCC(C)C[C@H](NC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2CC(OC(=O)C(CO)c2ccccc2)C3)CC1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H57N3O5/c1-30(2)26-40(43(50,33-14-8-4-9-15-33)34-16-10-5-11-17-34)45-42(49)44-35-20-18-31(19-21-35)24-25-46-36-22-23-37(46)28-38(27-36)51-41(48)39(29-47)32-12-6-3-7-13-32/h3-17,30-31,35-40,47,50H,18-29H2,1-2H3,(H2,44,45,49)/t31?,35?,36-,37+,38?,39?,40-/m0/s1
InChIKeyCRTRCIVZMJPKNM-OLGCDCFKSA-N
XLogP6.90
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
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
[(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
[(1S,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98119008
[(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
[(1R,3R,6R)-9-methyl-9-azabicyclo[4.2.1]nonan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98052117
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4-difluoro-2-phenylbutanoate
CID 155040572
1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
CID 51023472

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C[C@H](NC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2CC(OC(=O)C(CO)c2ccccc2)C3)CC1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is CRTRCIVZMJPKNM-OLGCDCFKSA-N. The full InChI is InChI=1S/C43H57N3O5/c1-30(2)26-40(43(50,33-14-8-4-9-15-33)34-16-10-5-11-17-34)45-42(49)44-35-20-18-31(19-21-35)24-25-46-36-22-23-37(46)28-38(27-36)51-41(48)39(29-47)32-12-6-3-7-13-32/h3-17,30-31,35-40,47,50H,18-29H2,1-2H3,(H2,44,45,49)/t31?,35?,36-,37+,38?,39?,40-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 695.95 g/mol, XLogP of 6.90, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11592816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).