5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid

C31H34F5N3O5 — CID 11181134

IUPAC5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid
SMILESCc1c(-c2cccc(OCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)C2CCCC2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C31H34F5N3O5/c1-18-27(20-10-6-13-25(28(20)33)44-15-5-4-14-26(40)41)29(42)39(17-24(37)19-8-2-3-9-19)30(43)38(18)16-21-22(31(34,35)36)11-7-12-23(21)32/h6-7,10-13,19,24H,2-5,8-9,14-17,37H2,1H3,(H,40,41)/t24-/m0/s1
InChIKeyCJTLRNJTDGPRIQ-DEOSSOPVSA-N
MW623.62 g/mol
LogP5.48
Rot. Bonds12

About 5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid

5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid (PubChem CID 11181134) has the molecular formula C31H34F5N3O5 and a molecular weight of 623.62 g/mol. Its IUPAC name is 5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid
PubChem CID11181134
Molecular FormulaC31H34F5N3O5
Molecular Weight623.62 g/mol
Exact Mass623.24
IUPAC Name5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid
SMILESCc1c(-c2cccc(OCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)C2CCCC2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C31H34F5N3O5/c1-18-27(20-10-6-13-25(28(20)33)44-15-5-4-14-26(40)41)29(42)39(17-24(37)19-8-2-3-9-19)30(43)38(18)16-21-22(31(34,35)36)11-7-12-23(21)32/h6-7,10-13,19,24H,2-5,8-9,14-17,37H2,1H3,(H,40,41)/t24-/m0/s1
InChIKeyCJTLRNJTDGPRIQ-DEOSSOPVSA-N
XLogP5.48
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.62
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid?
The IUPAC name of 5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid (CID 11181134) is 5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid.
What is the SMILES notation for 5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid?
The canonical SMILES for 5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid is Cc1c(-c2cccc(OCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)C2CCCC2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid?
The InChIKey is CJTLRNJTDGPRIQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H34F5N3O5/c1-18-27(20-10-6-13-25(28(20)33)44-15-5-4-14-26(40)41)29(42)39(17-24(37)19-8-2-3-9-19)30(43)38(18)16-21-22(31(34,35)36)11-7-12-23(21)32/h6-7,10-13,19,24H,2-5,8-9,14-17,37H2,1H3,(H,40,41)/t24-/m0/s1.
What are the key properties of 5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid?
5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid has a molecular weight of 623.62 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[(2R)-2-amino-2-cyclopentylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-2-fluorophenoxy]pentanoic acid is sourced from PubChem (CID 11181134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).