methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate

C21H18N4O4 — CID 25289797

IUPACmethyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1coc(Cn2cnc3ccccc32)n1)c1ccccc1
InChIInChI=1S/C21H18N4O4/c1-28-21(27)19(14-7-3-2-4-8-14)24-20(26)16-12-29-18(23-16)11-25-13-22-15-9-5-6-10-17(15)25/h2-10,12-13,19H,11H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyKNZZOHBCPXVBQI-IBGZPJMESA-N
MW390.40 g/mol
LogP2.72
Rot. Bonds6

About methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate

methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate (PubChem CID 25289797) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate
PubChem CID25289797
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Namemethyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1coc(Cn2cnc3ccccc32)n1)c1ccccc1
InChIInChI=1S/C21H18N4O4/c1-28-21(27)19(14-7-3-2-4-8-14)24-20(26)16-12-29-18(23-16)11-25-13-22-15-9-5-6-10-17(15)25/h2-10,12-13,19H,11H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyKNZZOHBCPXVBQI-IBGZPJMESA-N
XLogP2.72
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate (CID 25289797) is methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)c1coc(Cn2cnc3ccccc32)n1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate?
The InChIKey is KNZZOHBCPXVBQI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18N4O4/c1-28-21(27)19(14-7-3-2-4-8-14)24-20(26)16-12-29-18(23-16)11-25-13-22-15-9-5-6-10-17(15)25/h2-10,12-13,19H,11H2,1H3,(H,24,26)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate?
methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate has a molecular weight of 390.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(benzimidazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 25289797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).