(2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide

C25H26N4O3S — CID 54417284

IUPAC(2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide
SMILESCNC(=O)[C@@H](N)Cc1cccc(S(=O)(=O)c2ccc(Cn3c(C)nc4ccccc43)cc2)c1
InChIInChI=1S/C25H26N4O3S/c1-17-28-23-8-3-4-9-24(23)29(17)16-18-10-12-20(13-11-18)33(31,32)21-7-5-6-19(14-21)15-22(26)25(30)27-2/h3-14,22H,15-16,26H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyVYICSQILWCGSAS-QFIPXVFZSA-N
MW462.58 g/mol
LogP2.84
Rot. Bonds7

About (2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide

(2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide (PubChem CID 54417284) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is (2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide
PubChem CID54417284
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name(2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide
SMILESCNC(=O)[C@@H](N)Cc1cccc(S(=O)(=O)c2ccc(Cn3c(C)nc4ccccc43)cc2)c1
InChIInChI=1S/C25H26N4O3S/c1-17-28-23-8-3-4-9-24(23)29(17)16-18-10-12-20(13-11-18)33(31,32)21-7-5-6-19(14-21)15-22(26)25(30)27-2/h3-14,22H,15-16,26H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyVYICSQILWCGSAS-QFIPXVFZSA-N
XLogP2.84
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide
CID 54283070
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
[3-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl N-ethylcarbamate
CID 134115953
1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole
CID 709571
sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride
CID 67626661
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418
1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea
CID 5470588
2-chloro-5-[(2-methylbenzimidazol-1-yl)methyl]aniline
CID 43349882
N-(benzenesulfonyl)-3-[3-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-yl]propanamide
CID 18681167
(2S)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamide
CID 20638149
1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanone
CID 11715904
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide (CID 54417284) is (2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide is CNC(=O)[C@@H](N)Cc1cccc(S(=O)(=O)c2ccc(Cn3c(C)nc4ccccc43)cc2)c1.
What is the InChIKey of (2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide?
The InChIKey is VYICSQILWCGSAS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-17-28-23-8-3-4-9-24(23)29(17)16-18-10-12-20(13-11-18)33(31,32)21-7-5-6-19(14-21)15-22(26)25(30)27-2/h3-14,22H,15-16,26H2,1-2H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide?
(2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide has a molecular weight of 462.58 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methyl-3-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylphenyl]propanamide is sourced from PubChem (CID 54417284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).