3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid

C28H25F2N3O5 — CID 10436731

IUPAC3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C28H25F2N3O5/c1-17-4-2-5-18(10-17)12-25(33-26(34)23-9-8-21(29)13-24(23)30)27(35)32-22(14-31)16-38-15-19-6-3-7-20(11-19)28(36)37/h2-11,13,22,25H,12,15-16H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t22-,25+/m1/s1
InChIKeyLNRUTWQSWUTEMQ-RDGATRHJSA-N
MW521.52 g/mol
LogP3.54
Rot. Bonds11

About 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid

3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid (PubChem CID 10436731) has the molecular formula C28H25F2N3O5 and a molecular weight of 521.52 g/mol. Its IUPAC name is 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid
PubChem CID10436731
Molecular FormulaC28H25F2N3O5
Molecular Weight521.52 g/mol
Exact Mass521.18
IUPAC Name3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C28H25F2N3O5/c1-17-4-2-5-18(10-17)12-25(33-26(34)23-9-8-21(29)13-24(23)30)27(35)32-22(14-31)16-38-15-19-6-3-7-20(11-19)28(36)37/h2-11,13,22,25H,12,15-16H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t22-,25+/m1/s1
InChIKeyLNRUTWQSWUTEMQ-RDGATRHJSA-N
XLogP3.54
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(R)-2-Cyano-2-((S)-2-phenylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid
CID 9825355
3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid
CID 9829646
5-[(R)-2-Cyano-2-((S)-2-phenylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-2-fluoro-benzoic acid
CID 9891108
3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid methyl ester
CID 10930003
benzyl N-[2-(benzoylamino)-3-(4-fluorophenyl)acryloyl]glycinate
CID 5730275
3-[2-(2-Benzoylamino-3-m-tolyl-propionylamino)-2-cyano-ethoxymethyl]-benzoic acid
CID 9913250
3-{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-ylcarbamoyloxymethyl}-benzoic acid
CID 10348077
N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-m-tolyl-ethyl}-2,4-difluoro-benzamide
CID 10874453
3-{4-Cyano-4-[2-(2,4-difluoro-benzoylamino)-3-m-tolyl-propionylamino]-butyl}-benzoic acid
CID 11114029
3-[2-Cyano-2-(2-pentanoylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid
CID 11145060
3-{2-[2-(4-Chloro-2-fluoro-benzoylamino)-3-m-tolyl-propionylamino]-2-cyano-ethoxymethyl}-benzoic acid
CID 11145939
N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-m-tolyl-ethyl}-4-chloro-2-fluoro-benzamide
CID 11730723

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid?
The IUPAC name of 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid (CID 10436731) is 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid is Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid?
The InChIKey is LNRUTWQSWUTEMQ-RDGATRHJSA-N. The full InChI is InChI=1S/C28H25F2N3O5/c1-17-4-2-5-18(10-17)12-25(33-26(34)23-9-8-21(29)13-24(23)30)27(35)32-22(14-31)16-38-15-19-6-3-7-20(11-19)28(36)37/h2-11,13,22,25H,12,15-16H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t22-,25+/m1/s1.
What are the key properties of 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid?
3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid has a molecular weight of 521.52 g/mol, XLogP of 3.54, 11 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)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid is sourced from PubChem (CID 10436731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).