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

C29H29FN2O3 — CID 22852226

IUPACmethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C29H29FN2O3/c1-3-4-9-28(33)32(27(29(34)35-2)18-21-12-16-25(30)17-13-21)20-22-10-14-23(15-11-22)26-8-6-5-7-24(26)19-31/h5-8,10-17,27H,3-4,9,18,20H2,1-2H3/t27-/m0/s1
InChIKeyCFIUWZSVHHNSTJ-MHZLTWQESA-N
MW472.56 g/mol
LogP5.67
Rot. Bonds10

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

methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate (PubChem CID 22852226) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate
PubChem CID22852226
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Namemethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C29H29FN2O3/c1-3-4-9-28(33)32(27(29(34)35-2)18-21-12-16-25(30)17-13-21)20-22-10-14-23(15-11-22)26-8-6-5-7-24(26)19-31/h5-8,10-17,27H,3-4,9,18,20H2,1-2H3/t27-/m0/s1
InChIKeyCFIUWZSVHHNSTJ-MHZLTWQESA-N
XLogP5.67
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.67
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-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate (CID 22852226) is methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate is CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate?
The InChIKey is CFIUWZSVHHNSTJ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-3-4-9-28(33)32(27(29(34)35-2)18-21-12-16-25(30)17-13-21)20-22-10-14-23(15-11-22)26-8-6-5-7-24(26)19-31/h5-8,10-17,27H,3-4,9,18,20H2,1-2H3/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate?
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate has a molecular weight of 472.56 g/mol, XLogP of 5.67, 10 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-(4-fluorophenyl)propanoate is sourced from PubChem (CID 22852226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).