N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide

C26H28N2O2S — CID 87988780

IUPACN-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)C(CS)CCc1ccccc1
InChIInChI=1S/C26H28N2O2S/c29-25(22(19-31)17-16-20-10-4-1-5-11-20)28-24(18-21-12-6-2-7-13-21)26(30)27-23-14-8-3-9-15-23/h1-15,22,24,31H,16-19H2,(H,27,30)(H,28,29)/t22?,24-/m0/s1
InChIKeyHMGOBXNDKGVMEN-GITCGBDTSA-N
MW432.59 g/mol
LogP4.53
Rot. Bonds10

About N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide

N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide (PubChem CID 87988780) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide
PubChem CID87988780
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC NameN-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)C(CS)CCc1ccccc1
InChIInChI=1S/C26H28N2O2S/c29-25(22(19-31)17-16-20-10-4-1-5-11-20)28-24(18-21-12-6-2-7-13-21)26(30)27-23-14-8-3-9-15-23/h1-15,22,24,31H,16-19H2,(H,27,30)(H,28,29)/t22?,24-/m0/s1
InChIKeyHMGOBXNDKGVMEN-GITCGBDTSA-N
XLogP4.53
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951
N-(4-anilinophenyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 134008809
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide
CID 19842346
(2R)-2-formamido-N,3-diphenylpropanamide
CID 167282540
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
2-[(1-anilino-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 119184676
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylhydrazinyl)propan-2-yl]-2-propylpentanamide
CID 177380565
N-(4-butylphenyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 43006853
(2R)-2-acetamido-N-(4-acetylphenyl)-3-phenylpropanamide
CID 59916110
3-phenyl-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 3986081
[2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium
CID 91934753

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide?
The IUPAC name of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide (CID 87988780) is N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide.
What is the SMILES notation for N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide?
The canonical SMILES for N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide is O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)C(CS)CCc1ccccc1.
What is the InChIKey of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide?
The InChIKey is HMGOBXNDKGVMEN-GITCGBDTSA-N. The full InChI is InChI=1S/C26H28N2O2S/c29-25(22(19-31)17-16-20-10-4-1-5-11-20)28-24(18-21-12-6-2-7-13-21)26(30)27-23-14-8-3-9-15-23/h1-15,22,24,31H,16-19H2,(H,27,30)(H,28,29)/t22?,24-/m0/s1.
What are the key properties of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide?
N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide has a molecular weight of 432.59 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide is sourced from PubChem (CID 87988780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).