3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid

C31H36FN5O6S — CID 146372564

IUPAC3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(CN4CC5(CCOCC5)Oc5ccc(F)cc5S4(O)O)n3)ccc21
InChIInChI=1S/C31H36FN5O6S/c1-4-37-26-9-7-22(20(3)30(26)34-35-37)23(16-29(38)39)24-8-5-19(2)25(33-24)17-36-18-31(11-13-42-14-12-31)43-27-10-6-21(32)15-28(27)44(36,40)41/h5-10,15,23,40-41H,4,11-14,16-18H2,1-3H3,(H,38,39)
InChIKeyREPMDMZQBAQUHE-UHFFFAOYSA-N
MW625.72 g/mol
LogP5.68
Rot. Bonds7

About 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid (PubChem CID 146372564) has the molecular formula C31H36FN5O6S and a molecular weight of 625.72 g/mol. Its IUPAC name is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid
PubChem CID146372564
Molecular FormulaC31H36FN5O6S
Molecular Weight625.72 g/mol
Exact Mass625.24
IUPAC Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(CN4CC5(CCOCC5)Oc5ccc(F)cc5S4(O)O)n3)ccc21
InChIInChI=1S/C31H36FN5O6S/c1-4-37-26-9-7-22(20(3)30(26)34-35-37)23(16-29(38)39)24-8-5-19(2)25(33-24)17-36-18-31(11-13-42-14-12-31)43-27-10-6-21(32)15-28(27)44(36,40)41/h5-10,15,23,40-41H,4,11-14,16-18H2,1-3H3,(H,38,39)
InChIKeyREPMDMZQBAQUHE-UHFFFAOYSA-N
XLogP5.68
TPSA143.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid?
The IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid (CID 146372564) is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid is CCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(CN4CC5(CCOCC5)Oc5ccc(F)cc5S4(O)O)n3)ccc21.
What is the InChIKey of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid?
The InChIKey is REPMDMZQBAQUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O6S/c1-4-37-26-9-7-22(20(3)30(26)34-35-37)23(16-29(38)39)24-8-5-19(2)25(33-24)17-36-18-31(11-13-42-14-12-31)43-27-10-6-21(32)15-28(27)44(36,40)41/h5-10,15,23,40-41H,4,11-14,16-18H2,1-3H3,(H,38,39).
What are the key properties of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid?
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid has a molecular weight of 625.72 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(8-fluoro-1,1-dihydroxyspiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid is sourced from PubChem (CID 146372564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).