(3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C38H46F3N5O9S — CID 147267646

IUPAC(3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCCOCCCO)ccc2S1(=O)=O
InChIInChI=1S/C38H46F3N5O9S/c1-24-7-8-26(31(36(3,4)35(48)49)28-11-14-46-32(25(28)2)43-44-34(46)38(39,40)41)21-27(24)22-45-23-37(12-19-53-20-13-37)55-33-29(56(45,50)51)9-10-30(42-33)54-18-6-17-52-16-5-15-47/h7-11,14,21,31,47H,5-6,12-13,15-20,22-23H2,1-4H3,(H,48,49)/t31-/m0/s1
InChIKeyCPUMWVHFYTUKCR-HKBQPEDESA-N
MW805.87 g/mol
LogP5.30
Rot. Bonds14

About (3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 147267646) has the molecular formula C38H46F3N5O9S and a molecular weight of 805.87 g/mol. Its IUPAC name is (3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID147267646
Molecular FormulaC38H46F3N5O9S
Molecular Weight805.87 g/mol
Exact Mass805.30
IUPAC Name(3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCCOCCCO)ccc2S1(=O)=O
InChIInChI=1S/C38H46F3N5O9S/c1-24-7-8-26(31(36(3,4)35(48)49)28-11-14-46-32(25(28)2)43-44-34(46)38(39,40)41)21-27(24)22-45-23-37(12-19-53-20-13-37)55-33-29(56(45,50)51)9-10-30(42-33)54-18-6-17-52-16-5-15-47/h7-11,14,21,31,47H,5-6,12-13,15-20,22-23H2,1-4H3,(H,48,49)/t31-/m0/s1
InChIKeyCPUMWVHFYTUKCR-HKBQPEDESA-N
XLogP5.30
TPSA174.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.87
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of (3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 147267646) is (3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for (3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for (3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc([C@@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCCOCCCO)ccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is CPUMWVHFYTUKCR-HKBQPEDESA-N. The full InChI is InChI=1S/C38H46F3N5O9S/c1-24-7-8-26(31(36(3,4)35(48)49)28-11-14-46-32(25(28)2)43-44-34(46)38(39,40)41)21-27(24)22-45-23-37(12-19-53-20-13-37)55-33-29(56(45,50)51)9-10-30(42-33)54-18-6-17-52-16-5-15-47/h7-11,14,21,31,47H,5-6,12-13,15-20,22-23H2,1-4H3,(H,48,49)/t31-/m0/s1.
What are the key properties of (3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
(3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 805.87 g/mol, XLogP of 5.30, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[7-[3-(3-hydroxypropoxy)propoxy]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 147267646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).