(2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile

C25H29NO3S — CID 139092521

IUPAC(2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile
SMILESCc1ccc([S@](=O)c2ccccc2[C@](C)(C#N)[C@H]2CCC(=O)[C@@H]2[C@@H](O)C(C)C)cc1
InChIInChI=1S/C25H29NO3S/c1-16(2)24(28)23-20(13-14-21(23)27)25(4,15-26)19-7-5-6-8-22(19)30(29)18-11-9-17(3)10-12-18/h5-12,16,20,23-24,28H,13-14H2,1-4H3/t20-,23+,24-,25-,30-/m0/s1
InChIKeyUYIZPIKCZYJYLA-KMALNWAKSA-N
MW423.58 g/mol
LogP4.56
Rot. Bonds6

About (2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile

(2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile (PubChem CID 139092521) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is (2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile
PubChem CID139092521
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name(2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile
SMILESCc1ccc([S@](=O)c2ccccc2[C@](C)(C#N)[C@H]2CCC(=O)[C@@H]2[C@@H](O)C(C)C)cc1
InChIInChI=1S/C25H29NO3S/c1-16(2)24(28)23-20(13-14-21(23)27)25(4,15-26)19-7-5-6-8-22(19)30(29)18-11-9-17(3)10-12-18/h5-12,16,20,23-24,28H,13-14H2,1-4H3/t20-,23+,24-,25-,30-/m0/s1
InChIKeyUYIZPIKCZYJYLA-KMALNWAKSA-N
XLogP4.56
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile?
The IUPAC name of (2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile (CID 139092521) is (2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile.
What is the SMILES notation for (2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile?
The canonical SMILES for (2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile is Cc1ccc([S@](=O)c2ccccc2[C@](C)(C#N)[C@H]2CCC(=O)[C@@H]2[C@@H](O)C(C)C)cc1.
What is the InChIKey of (2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile?
The InChIKey is UYIZPIKCZYJYLA-KMALNWAKSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-16(2)24(28)23-20(13-14-21(23)27)25(4,15-26)19-7-5-6-8-22(19)30(29)18-11-9-17(3)10-12-18/h5-12,16,20,23-24,28H,13-14H2,1-4H3/t20-,23+,24-,25-,30-/m0/s1.
What are the key properties of (2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile?
(2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile has a molecular weight of 423.58 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile is sourced from PubChem (CID 139092521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).