[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate

C26H25N3O4 — CID 42316754

IUPAC[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
SMILESC[C@H](OC(=O)CCn1c(=O)n(C)c2ccccc21)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H25N3O4/c1-18(25(31)27-21-13-7-6-12-20(21)19-10-4-3-5-11-19)33-24(30)16-17-29-23-15-9-8-14-22(23)28(2)26(29)32/h3-15,18H,16-17H2,1-2H3,(H,27,31)/t18-/m0/s1
InChIKeyWXAVILHNQGNHPZ-SFHVURJKSA-N
MW443.50 g/mol
LogP3.97
Rot. Bonds7

About [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate (PubChem CID 42316754) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
PubChem CID42316754
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
SMILESC[C@H](OC(=O)CCn1c(=O)n(C)c2ccccc21)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H25N3O4/c1-18(25(31)27-21-13-7-6-12-20(21)19-10-4-3-5-11-19)33-24(30)16-17-29-23-15-9-8-14-22(23)28(2)26(29)32/h3-15,18H,16-17H2,1-2H3,(H,27,31)/t18-/m0/s1
InChIKeyWXAVILHNQGNHPZ-SFHVURJKSA-N
XLogP3.97
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648789
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657602
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-phenoxypropanoate
CID 7841449
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(carbamoylamino)propanoate
CID 8641965
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-phenoxyacetate
CID 7980293
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654468
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-benzamidobutanoate
CID 46819587
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55496197
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383541
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639987
[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 42969092
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 55515980

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate (CID 42316754) is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate is C[C@H](OC(=O)CCn1c(=O)n(C)c2ccccc21)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate?
The InChIKey is WXAVILHNQGNHPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-18(25(31)27-21-13-7-6-12-20(21)19-10-4-3-5-11-19)33-24(30)16-17-29-23-15-9-8-14-22(23)28(2)26(29)32/h3-15,18H,16-17H2,1-2H3,(H,27,31)/t18-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate?
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate has a molecular weight of 443.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 42316754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).