(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide

C22H28N2O4S — CID 10432068

IUPAC(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-16(2)13-21(24-29(27,28)20-11-9-17(3)10-12-20)22(26)23-19(15-25)14-18-7-5-4-6-8-18/h4-12,15-16,19,21,24H,13-14H2,1-3H3,(H,23,26)/t19?,21-/m0/s1
InChIKeyIUYFIAVTVAOUMG-QWAKEFERSA-N
MW416.54 g/mol
LogP2.61
Rot. Bonds10

About (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide

(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide (PubChem CID 10432068) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide
PubChem CID10432068
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-16(2)13-21(24-29(27,28)20-11-9-17(3)10-12-20)22(26)23-19(15-25)14-18-7-5-4-6-8-18/h4-12,15-16,19,21,24H,13-14H2,1-3H3,(H,23,26)/t19?,21-/m0/s1
InChIKeyIUYFIAVTVAOUMG-QWAKEFERSA-N
XLogP2.61
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide?
The IUPAC name of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide (CID 10432068) is (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide?
The InChIKey is IUYFIAVTVAOUMG-QWAKEFERSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16(2)13-21(24-29(27,28)20-11-9-17(3)10-12-20)22(26)23-19(15-25)14-18-7-5-4-6-8-18/h4-12,15-16,19,21,24H,13-14H2,1-3H3,(H,23,26)/t19?,21-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide?
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide has a molecular weight of 416.54 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(1-oxo-3-phenylpropan-2-yl)pentanamide is sourced from PubChem (CID 10432068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).