(3S)-3-[3-[[7-(2-amino-2-oxoethoxy)-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

C34H37F3N6O8S — CID 146399836

IUPAC(3S)-3-[3-[[7-(2-amino-2-oxoethoxy)-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(OCC(N)=O)ccc2S1(=O)=O
InChIInChI=1S/C34H37F3N6O8S/c1-19-5-6-21(27(32(3,4)31(45)46)23-9-12-43-28(20(23)2)40-41-30(43)34(35,36)37)15-22(19)16-42-18-33(10-13-49-14-11-33)51-29-24(52(42,47)48)7-8-26(39-29)50-17-25(38)44/h5-9,12,15,27H,10-11,13-14,16-18H2,1-4H3,(H2,38,44)(H,45,46)/t27-/m0/s1
InChIKeyFTGLGPLLOMJNMF-MHZLTWQESA-N
MW746.77 g/mol
LogP4.00
Rot. Bonds9

About (3S)-3-[3-[[7-(2-amino-2-oxoethoxy)-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-(2-amino-2-oxoethoxy)-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 146399836) has the molecular formula C34H37F3N6O8S and a molecular weight of 746.77 g/mol. Its IUPAC name is (3S)-3-[3-[[7-(2-amino-2-oxoethoxy)-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-(2-amino-2-oxoethoxy)-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 CID146399836
Molecular FormulaC34H37F3N6O8S
Molecular Weight746.77 g/mol
Exact Mass746.23
IUPAC Name(3S)-3-[3-[[7-(2-amino-2-oxoethoxy)-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(OCC(N)=O)ccc2S1(=O)=O
InChIInChI=1S/C34H37F3N6O8S/c1-19-5-6-21(27(32(3,4)31(45)46)23-9-12-43-28(20(23)2)40-41-30(43)34(35,36)37)15-22(19)16-42-18-33(10-13-49-14-11-33)51-29-24(52(42,47)48)7-8-26(39-29)50-17-25(38)44/h5-9,12,15,27H,10-11,13-14,16-18H2,1-4H3,(H2,38,44)(H,45,46)/t27-/m0/s1
InChIKeyFTGLGPLLOMJNMF-MHZLTWQESA-N
XLogP4.00
TPSA188.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.77
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[3-[[7-(2-amino-2-oxoethoxy)-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-(2-amino-2-oxoethoxy)-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-(2-amino-2-oxoethoxy)-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 146399836) is (3S)-3-[3-[[7-(2-amino-2-oxoethoxy)-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-(2-amino-2-oxoethoxy)-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-(2-amino-2-oxoethoxy)-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(OCC(N)=O)ccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[3-[[7-(2-amino-2-oxoethoxy)-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 FTGLGPLLOMJNMF-MHZLTWQESA-N. The full InChI is InChI=1S/C34H37F3N6O8S/c1-19-5-6-21(27(32(3,4)31(45)46)23-9-12-43-28(20(23)2)40-41-30(43)34(35,36)37)15-22(19)16-42-18-33(10-13-49-14-11-33)51-29-24(52(42,47)48)7-8-26(39-29)50-17-25(38)44/h5-9,12,15,27H,10-11,13-14,16-18H2,1-4H3,(H2,38,44)(H,45,46)/t27-/m0/s1.
What are the key properties of (3S)-3-[3-[[7-(2-amino-2-oxoethoxy)-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-(2-amino-2-oxoethoxy)-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 746.77 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[7-(2-amino-2-oxoethoxy)-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 146399836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).