[1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate

C26H31N3O4 — CID 58582057

IUPAC[1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate
SMILESC[C@@](C#N)(COCc1ccccc1)NC(=O)C1(OC(=O)NCc2ccccc2)CCCCC1
InChIInChI=1S/C26H31N3O4/c1-25(19-27,20-32-18-22-13-7-3-8-14-22)29-23(30)26(15-9-4-10-16-26)33-24(31)28-17-21-11-5-2-6-12-21/h2-3,5-8,11-14H,4,9-10,15-18,20H2,1H3,(H,28,31)(H,29,30)/t25-/m1/s1
InChIKeySRSCHLAYQISNIU-RUZDIDTESA-N
MW449.55 g/mol
LogP4.23
Rot. Bonds9

About [1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate

[1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate (PubChem CID 58582057) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is [1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate.

Molecular Properties

Compound Name[1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate
PubChem CID58582057
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name[1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate
SMILESC[C@@](C#N)(COCc1ccccc1)NC(=O)C1(OC(=O)NCc2ccccc2)CCCCC1
InChIInChI=1S/C26H31N3O4/c1-25(19-27,20-32-18-22-13-7-3-8-14-22)29-23(30)26(15-9-4-10-16-26)33-24(31)28-17-21-11-5-2-6-12-21/h2-3,5-8,11-14H,4,9-10,15-18,20H2,1H3,(H,28,31)(H,29,30)/t25-/m1/s1
InChIKeySRSCHLAYQISNIU-RUZDIDTESA-N
XLogP4.23
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate?
The IUPAC name of [1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate (CID 58582057) is [1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate.
What is the SMILES notation for [1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate?
The canonical SMILES for [1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate is C[C@@](C#N)(COCc1ccccc1)NC(=O)C1(OC(=O)NCc2ccccc2)CCCCC1.
What is the InChIKey of [1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate?
The InChIKey is SRSCHLAYQISNIU-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31N3O4/c1-25(19-27,20-32-18-22-13-7-3-8-14-22)29-23(30)26(15-9-4-10-16-26)33-24(31)28-17-21-11-5-2-6-12-21/h2-3,5-8,11-14H,4,9-10,15-18,20H2,1H3,(H,28,31)(H,29,30)/t25-/m1/s1.
What are the key properties of [1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate?
[1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate has a molecular weight of 449.55 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]carbamoyl]cyclohexyl] N-benzylcarbamate is sourced from PubChem (CID 58582057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).