methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate

C25H30N2O3 — CID 16744795

IUPACmethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C25H30N2O3/c1-5-6-11-23(28)27(24(18(2)3)25(29)30-4)17-19-12-14-20(15-13-19)22-10-8-7-9-21(22)16-26/h7-10,12-15,18,24H,5-6,11,17H2,1-4H3/t24-/m0/s1
InChIKeySUQNCOFVJNHEKQ-DEOSSOPVSA-N
MW406.53 g/mol
LogP4.94
Rot. Bonds9

About methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate

methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate (PubChem CID 16744795) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
PubChem CID16744795
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Namemethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C25H30N2O3/c1-5-6-11-23(28)27(24(18(2)3)25(29)30-4)17-19-12-14-20(15-13-19)22-10-8-7-9-21(22)16-26/h7-10,12-15,18,24H,5-6,11,17H2,1-4H3/t24-/m0/s1
InChIKeySUQNCOFVJNHEKQ-DEOSSOPVSA-N
XLogP4.94
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate (CID 16744795) is methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate is CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The InChIKey is SUQNCOFVJNHEKQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-5-6-11-23(28)27(24(18(2)3)25(29)30-4)17-19-12-14-20(15-13-19)22-10-8-7-9-21(22)16-26/h7-10,12-15,18,24H,5-6,11,17H2,1-4H3/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate has a molecular weight of 406.53 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate is sourced from PubChem (CID 16744795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).