(2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide

C14H17N5O3 — CID 58709539

IUPAC(2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide
SMILESCNC(=O)[C@H](CC(N)=O)NC(=O)Cn1cnc2ccccc21
InChIInChI=1S/C14H17N5O3/c1-16-14(22)10(6-12(15)20)18-13(21)7-19-8-17-9-4-2-3-5-11(9)19/h2-5,8,10H,6-7H2,1H3,(H2,15,20)(H,16,22)(H,18,21)/t10-/m0/s1
InChIKeyUKUCWUWTIQZQCF-JTQLQIEISA-N
MW303.32 g/mol
LogP-0.86
Rot. Bonds6

About (2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide

(2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide (PubChem CID 58709539) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide
PubChem CID58709539
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name(2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide
SMILESCNC(=O)[C@H](CC(N)=O)NC(=O)Cn1cnc2ccccc21
InChIInChI=1S/C14H17N5O3/c1-16-14(22)10(6-12(15)20)18-13(21)7-19-8-17-9-4-2-3-5-11(9)19/h2-5,8,10H,6-7H2,1H3,(H2,15,20)(H,16,22)(H,18,21)/t10-/m0/s1
InChIKeyUKUCWUWTIQZQCF-JTQLQIEISA-N
XLogP-0.86
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzimidazol-1-yl)-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 65315452
2-(benzimidazol-1-yl)-N-[3-(methylamino)phenyl]acetamide
CID 70918719
methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide
CID 160909919
4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 81064314
2-(benzimidazol-1-yl)-N-(3-phenylphenyl)acetamide;hydrochloride
CID 66899593
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
2-(benzimidazol-1-yl)-N-propylacetamide
CID 17028466
4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid
CID 80538626
2-(benzimidazol-1-yl)-N-[(2S)-2-phenylpropyl]acetamide
CID 51646878
2-(benzimidazol-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 3578169
N-(2-amino-4-methylphenyl)-2-(benzimidazol-1-yl)acetamide
CID 43376196
2-(benzimidazol-1-yl)-N-(4-chloro-3-methylphenyl)acetamide
CID 6459558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide?
The IUPAC name of (2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide (CID 58709539) is (2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide.
What is the SMILES notation for (2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide?
The canonical SMILES for (2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide is CNC(=O)[C@H](CC(N)=O)NC(=O)Cn1cnc2ccccc21.
What is the InChIKey of (2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide?
The InChIKey is UKUCWUWTIQZQCF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N5O3/c1-16-14(22)10(6-12(15)20)18-13(21)7-19-8-17-9-4-2-3-5-11(9)19/h2-5,8,10H,6-7H2,1H3,(H2,15,20)(H,16,22)(H,18,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide?
(2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide has a molecular weight of 303.32 g/mol, XLogP of -0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide is sourced from PubChem (CID 58709539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).