[(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate

C28H34N2O4 — CID 70044488

IUPAC[(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H]1CCCC[C@H]1OC(=O)OCC
InChIInChI=1S/C28H34N2O4/c1-3-5-14-27(31)30(25-12-8-9-13-26(25)34-28(32)33-4-2)20-21-15-17-22(18-16-21)24-11-7-6-10-23(24)19-29/h6-7,10-11,15-18,25-26H,3-5,8-9,12-14,20H2,1-2H3/t25-,26+/m0/s1
InChIKeyJJOMWWUBAAZVMU-IZZNHLLZSA-N
MW462.59 g/mol
LogP6.23
Rot. Bonds9

About [(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate

[(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate (PubChem CID 70044488) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is [(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate.

Molecular Properties

Compound Name[(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate
PubChem CID70044488
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name[(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H]1CCCC[C@H]1OC(=O)OCC
InChIInChI=1S/C28H34N2O4/c1-3-5-14-27(31)30(25-12-8-9-13-26(25)34-28(32)33-4-2)20-21-15-17-22(18-16-21)24-11-7-6-10-23(24)19-29/h6-7,10-11,15-18,25-26H,3-5,8-9,12-14,20H2,1-2H3/t25-,26+/m0/s1
InChIKeyJJOMWWUBAAZVMU-IZZNHLLZSA-N
XLogP6.23
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate?
The IUPAC name of [(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate (CID 70044488) is [(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate.
What is the SMILES notation for [(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate?
The canonical SMILES for [(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate is CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H]1CCCC[C@H]1OC(=O)OCC.
What is the InChIKey of [(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate?
The InChIKey is JJOMWWUBAAZVMU-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-3-5-14-27(31)30(25-12-8-9-13-26(25)34-28(32)33-4-2)20-21-15-17-22(18-16-21)24-11-7-6-10-23(24)19-29/h6-7,10-11,15-18,25-26H,3-5,8-9,12-14,20H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of [(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate?
[(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate has a molecular weight of 462.59 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate is sourced from PubChem (CID 70044488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).