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

C27H29N5O5S — CID 118169907

IUPAC3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCCC1CN(Cc2cc(C(CC(=O)O)c3ccc4c(c3)nnn4C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C27H29N5O5S/c1-4-21-16-32(38(35,36)25-6-5-11-28-27(25)37-21)15-20-12-18(8-7-17(20)2)22(14-26(33)34)19-9-10-24-23(13-19)29-30-31(24)3/h5-13,21-22H,4,14-16H2,1-3H3,(H,33,34)
InChIKeyVAANGWNZJXFEIA-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.64
Rot. Bonds7

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

3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 118169907) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID118169907
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC Name3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCCC1CN(Cc2cc(C(CC(=O)O)c3ccc4c(c3)nnn4C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C27H29N5O5S/c1-4-21-16-32(38(35,36)25-6-5-11-28-27(25)37-21)15-20-12-18(8-7-17(20)2)22(14-26(33)34)19-9-10-24-23(13-19)29-30-31(24)3/h5-13,21-22H,4,14-16H2,1-3H3,(H,33,34)
InChIKeyVAANGWNZJXFEIA-UHFFFAOYSA-N
XLogP3.64
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(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 13
CID 118170387
US10144731, Example 5
CID 122653346
US10144731, Example 4
CID 122653376
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 118169907) is 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is CCC1CN(Cc2cc(C(CC(=O)O)c3ccc4c(c3)nnn4C)ccc2C)S(=O)(=O)c2cccnc2O1.
What is the InChIKey of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is VAANGWNZJXFEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-4-21-16-32(38(35,36)25-6-5-11-28-27(25)37-21)15-20-12-18(8-7-17(20)2)22(14-26(33)34)19-9-10-24-23(13-19)29-30-31(24)3/h5-13,21-22H,4,14-16H2,1-3H3,(H,33,34).
What are the key properties of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 535.63 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118169907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).