3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

C26H27N5O5S — CID 118170326

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1CCOc2ccncc2S1(=O)=O
InChIInChI=1S/C26H27N5O5S/c1-16-4-5-18(21(13-25(32)33)20-6-7-22-26(17(20)2)28-29-30(22)3)12-19(16)15-31-10-11-36-23-8-9-27-14-24(23)37(31,34)35/h4-9,12,14,21H,10-11,13,15H2,1-3H3,(H,32,33)
InChIKeyKHKRJIKQDOFQIX-UHFFFAOYSA-N
MW521.60 g/mol
LogP3.17
Rot. Bonds6

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 118170326) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
PubChem CID118170326
Molecular FormulaC26H27N5O5S
Molecular Weight521.60 g/mol
Exact Mass521.17
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1CCOc2ccncc2S1(=O)=O
InChIInChI=1S/C26H27N5O5S/c1-16-4-5-18(21(13-25(32)33)20-6-7-22-26(17(20)2)28-29-30(22)3)12-19(16)15-31-10-11-36-23-8-9-27-14-24(23)37(31,34)35/h4-9,12,14,21H,10-11,13,15H2,1-3H3,(H,32,33)
InChIKeyKHKRJIKQDOFQIX-UHFFFAOYSA-N
XLogP3.17
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid with MolForge

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Related Compounds

US10947252, Example 249
CID 146372161
US10947252, Example 417
CID 146372565
US10947252, Example 418
CID 146399355
US10947252, Example 251
CID 146399618
US10947252, Example 250
CID 146399696
US10144731, Example 68
CID 118169891
US10144731, Example 211
CID 118170032
US10144731, Example 88
CID 118170198
US10144731, Example 67
CID 118170350
US10144731, Example 147
CID 118170392
US10144731, Example 69
CID 118170503
US10144731, Example 130
CID 118170597

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (CID 118170326) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1CCOc2ccncc2S1(=O)=O.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The InChIKey is KHKRJIKQDOFQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5S/c1-16-4-5-18(21(13-25(32)33)20-6-7-22-26(17(20)2)28-29-30(22)3)12-19(16)15-31-10-11-36-23-8-9-27-14-24(23)37(31,34)35/h4-9,12,14,21H,10-11,13,15H2,1-3H3,(H,32,33).
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 521.60 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 118170326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).