4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid

C29H26F4N6O9S — CID 155380969

IUPAC4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid
SMILESCNC(=O)C12CC1C(n1c(C(F)(F)F)nc3c(NC)nc(C#Cc4ccc(F)s4)nc31)C(OC(=O)CCC(=O)O)C2OC(=O)CCC(=O)O
InChIInChI=1S/C29H26F4N6O9S/c1-34-24-20-25(37-15(36-24)6-4-12-3-5-14(30)49-12)39(26(38-20)29(31,32)33)21-13-11-28(13,27(46)35-2)23(48-19(45)10-8-17(42)43)22(21)47-18(44)9-7-16(40)41/h3,5,13,21-23H,7-11H2,1-2H3,(H,35,46)(H,40,41)(H,42,43)(H,34,36,37)
InChIKeyFWPCWPOZZSZTHM-UHFFFAOYSA-N
MW710.62 g/mol
LogP2.35
Rot. Bonds11

About 4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid

4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid (PubChem CID 155380969) has the molecular formula C29H26F4N6O9S and a molecular weight of 710.62 g/mol. Its IUPAC name is 4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid
PubChem CID155380969
Molecular FormulaC29H26F4N6O9S
Molecular Weight710.62 g/mol
Exact Mass710.14
IUPAC Name4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid
SMILESCNC(=O)C12CC1C(n1c(C(F)(F)F)nc3c(NC)nc(C#Cc4ccc(F)s4)nc31)C(OC(=O)CCC(=O)O)C2OC(=O)CCC(=O)O
InChIInChI=1S/C29H26F4N6O9S/c1-34-24-20-25(37-15(36-24)6-4-12-3-5-14(30)49-12)39(26(38-20)29(31,32)33)21-13-11-28(13,27(46)35-2)23(48-19(45)10-8-17(42)43)22(21)47-18(44)9-7-16(40)41/h3,5,13,21-23H,7-11H2,1-2H3,(H,35,46)(H,40,41)(H,42,43)(H,34,36,37)
InChIKeyFWPCWPOZZSZTHM-UHFFFAOYSA-N
XLogP2.35
TPSA211.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.62
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid (CID 155380969) is 4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid is CNC(=O)C12CC1C(n1c(C(F)(F)F)nc3c(NC)nc(C#Cc4ccc(F)s4)nc31)C(OC(=O)CCC(=O)O)C2OC(=O)CCC(=O)O.
What is the InChIKey of 4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid?
The InChIKey is FWPCWPOZZSZTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O9S/c1-34-24-20-25(37-15(36-24)6-4-12-3-5-14(30)49-12)39(26(38-20)29(31,32)33)21-13-11-28(13,27(46)35-2)23(48-19(45)10-8-17(42)43)22(21)47-18(44)9-7-16(40)41/h3,5,13,21-23H,7-11H2,1-2H3,(H,35,46)(H,40,41)(H,42,43)(H,34,36,37).
What are the key properties of 4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid?
4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid has a molecular weight of 710.62 g/mol, XLogP of 2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 155380969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).