[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate

C27H23N5O5 — CID 136744983

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
SMILESN#CC(=C(O)COC(=O)C[C@@H](NC(N)=O)c1cccc(Oc2ccccc2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H23N5O5/c28-15-20(26-30-21-11-4-5-12-22(21)31-26)24(33)16-36-25(34)14-23(32-27(29)35)17-7-6-10-19(13-17)37-18-8-2-1-3-9-18/h1-13,23,33H,14,16H2,(H,30,31)(H3,29,32,35)/t23-/m1/s1
InChIKeyJJYHLOSZPWLPPD-HSZRJFAPSA-N
MW497.51 g/mol
LogP4.49
Rot. Bonds9

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate (PubChem CID 136744983) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
PubChem CID136744983
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
SMILESN#CC(=C(O)COC(=O)C[C@@H](NC(N)=O)c1cccc(Oc2ccccc2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H23N5O5/c28-15-20(26-30-21-11-4-5-12-22(21)31-26)24(33)16-36-25(34)14-23(32-27(29)35)17-7-6-10-19(13-17)37-18-8-2-1-3-9-18/h1-13,23,33H,14,16H2,(H,30,31)(H3,29,32,35)/t23-/m1/s1
InChIKeyJJYHLOSZPWLPPD-HSZRJFAPSA-N
XLogP4.49
TPSA163.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
(2-amino-2-oxoethyl) (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 8008898
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 4010403
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 135719889
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
CID 137300436
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
CID 135809742
phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 8610074
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 135773614
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 136793153
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate (CID 136744983) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate is N#CC(=C(O)COC(=O)C[C@@H](NC(N)=O)c1cccc(Oc2ccccc2)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
The InChIKey is JJYHLOSZPWLPPD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H23N5O5/c28-15-20(26-30-21-11-4-5-12-22(21)31-26)24(33)16-36-25(34)14-23(32-27(29)35)17-7-6-10-19(13-17)37-18-8-2-1-3-9-18/h1-13,23,33H,14,16H2,(H,30,31)(H3,29,32,35)/t23-/m1/s1.
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate has a molecular weight of 497.51 g/mol, XLogP of 4.49, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate is sourced from PubChem (CID 136744983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).