(2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid

C36H33F8N5O8 — CID 146968474

IUPAC(2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid
SMILESCN1N(Cc2ccc(OCCC[C@@H](CC(=O)O)C(=O)O)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2
InChIInChI=1S/C36H33F8N5O8/c1-48-34(10-2-3-11-34)30(52)27(31(53)47-22-8-7-20(35(39,40)41)14-21(22)23-15-25(36(42,43)44)46-17-45-23)32(54)49(48)16-19-6-9-24(29(38)28(19)37)57-12-4-5-18(33(55)56)13-26(50)51/h6-9,14-15,17-18,52H,2-5,10-13,16H2,1H3,(H,47,53)(H,50,51)(H,55,56)/t18-/m0/s1
InChIKeyALYYAFLGIMHMEN-SFHVURJKSA-N
MW815.67 g/mol
LogP6.75
Rot. Bonds13

About (2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid

(2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid (PubChem CID 146968474) has the molecular formula C36H33F8N5O8 and a molecular weight of 815.67 g/mol. Its IUPAC name is (2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid
PubChem CID146968474
Molecular FormulaC36H33F8N5O8
Molecular Weight815.67 g/mol
Exact Mass815.22
IUPAC Name(2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid
SMILESCN1N(Cc2ccc(OCCC[C@@H](CC(=O)O)C(=O)O)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2
InChIInChI=1S/C36H33F8N5O8/c1-48-34(10-2-3-11-34)30(52)27(31(53)47-22-8-7-20(35(39,40)41)14-21(22)23-15-25(36(42,43)44)46-17-45-23)32(54)49(48)16-19-6-9-24(29(38)28(19)37)57-12-4-5-18(33(55)56)13-26(50)51/h6-9,14-15,17-18,52H,2-5,10-13,16H2,1H3,(H,47,53)(H,50,51)(H,55,56)/t18-/m0/s1
InChIKeyALYYAFLGIMHMEN-SFHVURJKSA-N
XLogP6.75
TPSA182.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.67
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid?
The IUPAC name of (2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid (CID 146968474) is (2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid.
What is the SMILES notation for (2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid?
The canonical SMILES for (2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid is CN1N(Cc2ccc(OCCC[C@@H](CC(=O)O)C(=O)O)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2.
What is the InChIKey of (2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid?
The InChIKey is ALYYAFLGIMHMEN-SFHVURJKSA-N. The full InChI is InChI=1S/C36H33F8N5O8/c1-48-34(10-2-3-11-34)30(52)27(31(53)47-22-8-7-20(35(39,40)41)14-21(22)23-15-25(36(42,43)44)46-17-45-23)32(54)49(48)16-19-6-9-24(29(38)28(19)37)57-12-4-5-18(33(55)56)13-26(50)51/h6-9,14-15,17-18,52H,2-5,10-13,16H2,1H3,(H,47,53)(H,50,51)(H,55,56)/t18-/m0/s1.
What are the key properties of (2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid?
(2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid has a molecular weight of 815.67 g/mol, XLogP of 6.75, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]propyl]butanedioic acid is sourced from PubChem (CID 146968474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).