[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

C27H35NO5S — CID 126005905

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H35NO5S/c1-19(2)17-25(28-34(31,32)24-15-9-20(3)10-16-24)27(30)33-18-26(29)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h9-16,19,21,25,28H,4-8,17-18H2,1-3H3/t25-/m0/s1
InChIKeyQPCXVVUJFRLADC-VWLOTQADSA-N
MW485.65 g/mol
LogP5.16
Rot. Bonds10

About [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 126005905) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID126005905
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H35NO5S/c1-19(2)17-25(28-34(31,32)24-15-9-20(3)10-16-24)27(30)33-18-26(29)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h9-16,19,21,25,28H,4-8,17-18H2,1-3H3/t25-/m0/s1
InChIKeyQPCXVVUJFRLADC-VWLOTQADSA-N
XLogP5.16
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 126005905) is [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is QPCXVVUJFRLADC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-19(2)17-25(28-34(31,32)24-15-9-20(3)10-16-24)27(30)33-18-26(29)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h9-16,19,21,25,28H,4-8,17-18H2,1-3H3/t25-/m0/s1.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 485.65 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 126005905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).