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

C29H27F2N3O4 — CID 11114029

IUPAC3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)CCCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C29H27F2N3O4/c1-18-5-2-8-20(13-18)15-26(34-27(35)24-12-11-22(30)16-25(24)31)28(36)33-23(17-32)10-4-7-19-6-3-9-21(14-19)29(37)38/h2-3,5-6,8-9,11-14,16,23,26H,4,7,10,15H2,1H3,(H,33,36)(H,34,35)(H,37,38)/t23-,26-/m0/s1
InChIKeyGLLBDVNYTOOCRR-OZXSUGGESA-N
MW519.55 g/mol
LogP4.34
Rot. Bonds11

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

3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid (PubChem CID 11114029) has the molecular formula C29H27F2N3O4 and a molecular weight of 519.55 g/mol. Its IUPAC name is 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid.

Molecular Properties

Compound Name3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
PubChem CID11114029
Molecular FormulaC29H27F2N3O4
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)CCCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C29H27F2N3O4/c1-18-5-2-8-20(13-18)15-26(34-27(35)24-12-11-22(30)16-25(24)31)28(36)33-23(17-32)10-4-7-19-6-3-9-21(14-19)29(37)38/h2-3,5-6,8-9,11-14,16,23,26H,4,7,10,15H2,1H3,(H,33,36)(H,34,35)(H,37,38)/t23-,26-/m0/s1
InChIKeyGLLBDVNYTOOCRR-OZXSUGGESA-N
XLogP4.34
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid with MolForge

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Related Compounds

3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
CID 11827945
3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid
CID 23533854
3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid
CID 126680992
3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid
CID 12968472
3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid
CID 22951547
2,4-difluoro-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51130305
2,4-difluoro-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108573742
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
(2S)-N-[(1R)-1-cyano-2-[[3-(hydroxymethyl)phenyl]methoxy]ethyl]-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide
CID 11092936
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide
CID 18421751
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2,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid?
The IUPAC name of 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid (CID 11114029) is 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid.
What is the SMILES notation for 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid?
The canonical SMILES for 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid is Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)CCCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid?
The InChIKey is GLLBDVNYTOOCRR-OZXSUGGESA-N. The full InChI is InChI=1S/C29H27F2N3O4/c1-18-5-2-8-20(13-18)15-26(34-27(35)24-12-11-22(30)16-25(24)31)28(36)33-23(17-32)10-4-7-19-6-3-9-21(14-19)29(37)38/h2-3,5-6,8-9,11-14,16,23,26H,4,7,10,15H2,1H3,(H,33,36)(H,34,35)(H,37,38)/t23-,26-/m0/s1.
What are the key properties of 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid?
3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid has a molecular weight of 519.55 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,4-difluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid is sourced from PubChem (CID 11114029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).