(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide

C21H25N3OS — CID 51425732

IUPAC(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)N[C@@H](CCSC)c1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C21H25N3OS/c1-3-16(15-9-5-4-6-10-15)21(25)24-19(13-14-26-2)20-22-17-11-7-8-12-18(17)23-20/h4-12,16,19H,3,13-14H2,1-2H3,(H,22,23)(H,24,25)/t16-,19+/m1/s1
InChIKeyWMRKAOMFAFLYIF-APWZRJJASA-N
MW367.52 g/mol
LogP4.67
Rot. Bonds8

About (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide

(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide (PubChem CID 51425732) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide
PubChem CID51425732
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)N[C@@H](CCSC)c1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C21H25N3OS/c1-3-16(15-9-5-4-6-10-15)21(25)24-19(13-14-26-2)20-22-17-11-7-8-12-18(17)23-20/h4-12,16,19H,3,13-14H2,1-2H3,(H,22,23)(H,24,25)/t16-,19+/m1/s1
InChIKeyWMRKAOMFAFLYIF-APWZRJJASA-N
XLogP4.67
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
CID 2530693
N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-phenylbutanamide
CID 43889826
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 17488325
(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide
CID 51966027
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide (CID 51425732) is (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide is CC[C@@H](C(=O)N[C@@H](CCSC)c1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide?
The InChIKey is WMRKAOMFAFLYIF-APWZRJJASA-N. The full InChI is InChI=1S/C21H25N3OS/c1-3-16(15-9-5-4-6-10-15)21(25)24-19(13-14-26-2)20-22-17-11-7-8-12-18(17)23-20/h4-12,16,19H,3,13-14H2,1-2H3,(H,22,23)(H,24,25)/t16-,19+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide?
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide has a molecular weight of 367.52 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide is sourced from PubChem (CID 51425732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).