N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide

C25H32N4O2S — CID 25405917

IUPACN-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
SMILESCSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H32N4O2S/c1-25(2,3)18-11-9-17(10-12-18)23(30)29-21(14-16-32-4)24(31)26-15-13-22-27-19-7-5-6-8-20(19)28-22/h5-12,21H,13-16H2,1-4H3,(H,26,31)(H,27,28)(H,29,30)/t21-/m1/s1
InChIKeySMQLPMZBPXZGHU-OAQYLSRUSA-N
MW452.62 g/mol
LogP4.07
Rot. Bonds9

About N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide

N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide (PubChem CID 25405917) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
PubChem CID25405917
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC NameN-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
SMILESCSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H32N4O2S/c1-25(2,3)18-11-9-17(10-12-18)23(30)29-21(14-16-32-4)24(31)26-15-13-22-27-19-7-5-6-8-20(19)28-22/h5-12,21H,13-16H2,1-4H3,(H,26,31)(H,27,28)(H,29,30)/t21-/m1/s1
InChIKeySMQLPMZBPXZGHU-OAQYLSRUSA-N
XLogP4.07
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride
CID 119835102
(2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid
CID 746051
N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 17449230
N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25339429
N-[1-[4-(1H-benzimidazol-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 24678812
N-[1-[3-(1H-benzimidazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
CID 55461044
(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835126
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 110462612
4-ethyl-N-[4-methylsulfanyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2973766
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
4-(acetamidomethyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 17394585
N-[1-(1H-benzimidazol-2-yl)butyl]-4-tert-butylbenzamide
CID 3484106

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide (CID 25405917) is N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide is CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The InChIKey is SMQLPMZBPXZGHU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-25(2,3)18-11-9-17(10-12-18)23(30)29-21(14-16-32-4)24(31)26-15-13-22-27-19-7-5-6-8-20(19)28-22/h5-12,21H,13-16H2,1-4H3,(H,26,31)(H,27,28)(H,29,30)/t21-/m1/s1.
What are the key properties of N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide has a molecular weight of 452.62 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 25405917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).