methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate

C25H29FN2O3 — CID 138707305

IUPACmethyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C#N)cc1)C(C(=O)OC)C(C)C
InChIInChI=1S/C25H29FN2O3/c1-5-6-7-23(29)28(24(17(2)3)25(30)31-4)16-18-8-10-19(11-9-18)22-14-21(26)13-12-20(22)15-27/h8-14,17,24H,5-7,16H2,1-4H3
InChIKeyKLBTUYUOOWVFPJ-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.08
Rot. Bonds9

About methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate

methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate (PubChem CID 138707305) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
PubChem CID138707305
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Namemethyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C#N)cc1)C(C(=O)OC)C(C)C
InChIInChI=1S/C25H29FN2O3/c1-5-6-7-23(29)28(24(17(2)3)25(30)31-4)16-18-8-10-19(11-9-18)22-14-21(26)13-12-20(22)15-27/h8-14,17,24H,5-7,16H2,1-4H3
InChIKeyKLBTUYUOOWVFPJ-UHFFFAOYSA-N
XLogP5.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate (CID 138707305) is methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate is CCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C#N)cc1)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The InChIKey is KLBTUYUOOWVFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-5-6-7-23(29)28(24(17(2)3)25(30)31-4)16-18-8-10-19(11-9-18)22-14-21(26)13-12-20(22)15-27/h8-14,17,24H,5-7,16H2,1-4H3.
What are the key properties of methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate has a molecular weight of 424.52 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate is sourced from PubChem (CID 138707305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).