(2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

C31H32F2N4O3 — CID 158719550

IUPAC(2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(-c3cc(F)cc(F)c3)ccc2C2=NCN=N2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C31H32F2N4O3/c1-4-5-6-28(38)37(29(19(2)3)31(39)40)17-20-7-9-21(10-8-20)27-15-22(23-13-24(32)16-25(33)14-23)11-12-26(27)30-34-18-35-36-30/h7-16,19,29H,4-6,17-18H2,1-3H3,(H,39,40)/t29-/m0/s1
InChIKeyIJSVNUKUFPMCHW-LJAQVGFWSA-N
MW546.62 g/mol
LogP7.10
Rot. Bonds11

About (2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

(2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (PubChem CID 158719550) has the molecular formula C31H32F2N4O3 and a molecular weight of 546.62 g/mol. Its IUPAC name is (2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
PubChem CID158719550
Molecular FormulaC31H32F2N4O3
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Name(2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(-c3cc(F)cc(F)c3)ccc2C2=NCN=N2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C31H32F2N4O3/c1-4-5-6-28(38)37(29(19(2)3)31(39)40)17-20-7-9-21(10-8-20)27-15-22(23-13-24(32)16-25(33)14-23)11-12-26(27)30-34-18-35-36-30/h7-16,19,29H,4-6,17-18H2,1-3H3,(H,39,40)/t29-/m0/s1
InChIKeyIJSVNUKUFPMCHW-LJAQVGFWSA-N
XLogP7.10
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (CID 158719550) is (2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is CCCCC(=O)N(Cc1ccc(-c2cc(-c3cc(F)cc(F)c3)ccc2C2=NCN=N2)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The InChIKey is IJSVNUKUFPMCHW-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H32F2N4O3/c1-4-5-6-28(38)37(29(19(2)3)31(39)40)17-20-7-9-21(10-8-20)27-15-22(23-13-24(32)16-25(33)14-23)11-12-26(27)30-34-18-35-36-30/h7-16,19,29H,4-6,17-18H2,1-3H3,(H,39,40)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid has a molecular weight of 546.62 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[5-(3,5-difluorophenyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 158719550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).