3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C26H27N5O6S — CID 118169887

IUPAC3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ncccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIInChI=1S/C26H27N5O6S/c1-16-6-7-17(11-19(16)15-31-9-10-37-26-23(38(31,34)35)5-4-8-27-26)20(14-24(32)33)18-12-21-25(22(13-18)36-3)30(2)29-28-21/h4-8,11-13,20H,9-10,14-15H2,1-3H3,(H,32,33)
InChIKeyIGSXVTNHKWFQHY-UHFFFAOYSA-N
MW537.60 g/mol
LogP2.87
Rot. Bonds7

About 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 118169887) has the molecular formula C26H27N5O6S and a molecular weight of 537.60 g/mol. Its IUPAC name is 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID118169887
Molecular FormulaC26H27N5O6S
Molecular Weight537.60 g/mol
Exact Mass537.17
IUPAC Name3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ncccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIInChI=1S/C26H27N5O6S/c1-16-6-7-17(11-19(16)15-31-9-10-37-26-23(38(31,34)35)5-4-8-27-26)20(14-24(32)33)18-12-21-25(22(13-18)36-3)30(2)29-28-21/h4-8,11-13,20H,9-10,14-15H2,1-3H3,(H,32,33)
InChIKeyIGSXVTNHKWFQHY-UHFFFAOYSA-N
XLogP2.87
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid with MolForge

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Related Compounds

KI-696
CID 118170767
US10144731, Example 57
CID 118169882
KI696 isomer
CID 118169940
US10144731, Example 14
CID 118170010
US10144731, Example 145
CID 118170044
US10144731, Example 13
CID 118170387
US10144731, Example 62
CID 118170433
US10144731, Example 1
CID 118188783
US10144731, Example 5
CID 122653346
US10144731, Example 4
CID 122653376
US10947252, Example 249
CID 146372161
US10947252, Example 1
CID 146372220

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 118169887) is 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ncccc4S3(=O)=O)c2)cc2nnn(C)c12.
What is the InChIKey of 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is IGSXVTNHKWFQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O6S/c1-16-6-7-17(11-19(16)15-31-9-10-37-26-23(38(31,34)35)5-4-8-27-26)20(14-24(32)33)18-12-21-25(22(13-18)36-3)30(2)29-28-21/h4-8,11-13,20H,9-10,14-15H2,1-3H3,(H,32,33).
What are the key properties of 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 537.60 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118169887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).