(2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C35H36F3N7O6 — CID 66813306

IUPAC(2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C[C@]2(C(=O)O)CCCN2C(=O)OCc2ccccc2)n(CC)c1=O
InChIInChI=1S/C35H36F3N7O6/c1-3-15-43-30(46)27-29(42(4-2)32(43)49)40-28(25-18-39-41(20-25)19-24-12-8-13-26(17-24)35(36,37)38)44(27)22-34(31(47)48)14-9-16-45(34)33(50)51-21-23-10-6-5-7-11-23/h5-8,10-13,17-18,20H,3-4,9,14-16,19,21-22H2,1-2H3,(H,47,48)/t34-/m0/s1
InChIKeyUTBAHVOIUIZBPC-UMSFTDKQSA-N
MW707.71 g/mol
LogP4.98
Rot. Bonds11

About (2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 66813306) has the molecular formula C35H36F3N7O6 and a molecular weight of 707.71 g/mol. Its IUPAC name is (2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID66813306
Molecular FormulaC35H36F3N7O6
Molecular Weight707.71 g/mol
Exact Mass707.27
IUPAC Name(2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C[C@]2(C(=O)O)CCCN2C(=O)OCc2ccccc2)n(CC)c1=O
InChIInChI=1S/C35H36F3N7O6/c1-3-15-43-30(46)27-29(42(4-2)32(43)49)40-28(25-18-39-41(20-25)19-24-12-8-13-26(17-24)35(36,37)38)44(27)22-34(31(47)48)14-9-16-45(34)33(50)51-21-23-10-6-5-7-11-23/h5-8,10-13,17-18,20H,3-4,9,14-16,19,21-22H2,1-2H3,(H,47,48)/t34-/m0/s1
InChIKeyUTBAHVOIUIZBPC-UMSFTDKQSA-N
XLogP4.98
TPSA146.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.71
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 66813306) is (2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C[C@]2(C(=O)O)CCCN2C(=O)OCc2ccccc2)n(CC)c1=O.
What is the InChIKey of (2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is UTBAHVOIUIZBPC-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H36F3N7O6/c1-3-15-43-30(46)27-29(42(4-2)32(43)49)40-28(25-18-39-41(20-25)19-24-12-8-13-26(17-24)35(36,37)38)44(27)22-34(31(47)48)14-9-16-45(34)33(50)51-21-23-10-6-5-7-11-23/h5-8,10-13,17-18,20H,3-4,9,14-16,19,21-22H2,1-2H3,(H,47,48)/t34-/m0/s1.
What are the key properties of (2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 707.71 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66813306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).