3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid

C26H31N3O5 — CID 11145060

IUPAC3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid
SMILESCCCCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)N[C@H](C#N)COCc1cccc(C(=O)O)c1
InChIInChI=1S/C26H31N3O5/c1-3-4-11-24(30)29-23(14-19-8-5-7-18(2)12-19)25(31)28-22(15-27)17-34-16-20-9-6-10-21(13-20)26(32)33/h5-10,12-13,22-23H,3-4,11,14,16-17H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t22-,23+/m1/s1
InChIKeyVDRWKUPAXMUPEL-PKTZIBPZSA-N
MW465.55 g/mol
LogP3.14
Rot. Bonds13

About 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid

3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid (PubChem CID 11145060) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid
PubChem CID11145060
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid
SMILESCCCCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)N[C@H](C#N)COCc1cccc(C(=O)O)c1
InChIInChI=1S/C26H31N3O5/c1-3-4-11-24(30)29-23(14-19-8-5-7-18(2)12-19)25(31)28-22(15-27)17-34-16-20-9-6-10-21(13-20)26(32)33/h5-10,12-13,22-23H,3-4,11,14,16-17H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t22-,23+/m1/s1
InChIKeyVDRWKUPAXMUPEL-PKTZIBPZSA-N
XLogP3.14
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid?
The IUPAC name of 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid (CID 11145060) is 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid is CCCCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)N[C@H](C#N)COCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid?
The InChIKey is VDRWKUPAXMUPEL-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-3-4-11-24(30)29-23(14-19-8-5-7-18(2)12-19)25(31)28-22(15-27)17-34-16-20-9-6-10-21(13-20)26(32)33/h5-10,12-13,22-23H,3-4,11,14,16-17H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t22-,23+/m1/s1.
What are the key properties of 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid?
3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid has a molecular weight of 465.55 g/mol, XLogP of 3.14, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-(pentanoylamino)propanoyl]amino]ethoxy]methyl]benzoic acid is sourced from PubChem (CID 11145060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).