methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate

C20H23N5O4 — CID 96534680

IUPACmethyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate
SMILESCOC[C@@](C)(CC(=O)OC)NC(=O)Nc1ccc(-n2cnc3ccccc32)nc1
InChIInChI=1S/C20H23N5O4/c1-20(12-28-2,10-18(26)29-3)24-19(27)23-14-8-9-17(21-11-14)25-13-22-15-6-4-5-7-16(15)25/h4-9,11,13H,10,12H2,1-3H3,(H2,23,24,27)/t20-/m1/s1
InChIKeyRYAGPNICXYNLFF-HXUWFJFHSA-N
MW397.44 g/mol
LogP2.51
Rot. Bonds7

About methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate

methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate (PubChem CID 96534680) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate
PubChem CID96534680
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Namemethyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate
SMILESCOC[C@@](C)(CC(=O)OC)NC(=O)Nc1ccc(-n2cnc3ccccc32)nc1
InChIInChI=1S/C20H23N5O4/c1-20(12-28-2,10-18(26)29-3)24-19(27)23-14-8-9-17(21-11-14)25-13-22-15-6-4-5-7-16(15)25/h4-9,11,13H,10,12H2,1-3H3,(H2,23,24,27)/t20-/m1/s1
InChIKeyRYAGPNICXYNLFF-HXUWFJFHSA-N
XLogP2.51
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate with MolForge

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Related Compounds

2-amino-N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-methylpentanamide;dihydrochloride
CID 119850830
N-[6-(benzimidazol-1-yl)-3-pyridinyl]pentanamide
CID 134004728
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 134004746
2-(4-acetylphenoxy)-N-[6-(benzimidazol-1-yl)-3-pyridinyl]acetamide
CID 134004763
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 134004736
methyl 6-(benzimidazol-1-yl)pyridine-3-carboxylate
CID 4298771
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-(2-fluorophenyl)acetamide
CID 134004771
tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 55938947
tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate
CID 96528754
tert-butyl 4-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 56532103
3-(1-adamantylcarbamoylamino)-N-[6-(benzimidazol-1-yl)-3-pyridinyl]propanamide
CID 55581086
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 51077289

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate?
The IUPAC name of methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate (CID 96534680) is methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate.
What is the SMILES notation for methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate?
The canonical SMILES for methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate is COC[C@@](C)(CC(=O)OC)NC(=O)Nc1ccc(-n2cnc3ccccc32)nc1.
What is the InChIKey of methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate?
The InChIKey is RYAGPNICXYNLFF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-20(12-28-2,10-18(26)29-3)24-19(27)23-14-8-9-17(21-11-14)25-13-22-15-6-4-5-7-16(15)25/h4-9,11,13H,10,12H2,1-3H3,(H2,23,24,27)/t20-/m1/s1.
What are the key properties of methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate?
methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate has a molecular weight of 397.44 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate is sourced from PubChem (CID 96534680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).