5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid

C25H31N5O5S — CID 122660638

IUPAC5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ncccc4S3(=O)=O)c2)nn1
InChIInChI=1S/C25H31N5O5S/c1-4-29-16-22(27-28-29)10-9-20(13-24(31)32)19-8-7-17(2)21(12-19)15-30-14-18(3)35-25-23(36(30,33)34)6-5-11-26-25/h5-8,11-12,16,18,20H,4,9-10,13-15H2,1-3H3,(H,31,32)
InChIKeyHRXPLCSOQNEFRZ-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.16
Rot. Bonds9

About 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid

5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid (PubChem CID 122660638) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid
PubChem CID122660638
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Name5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ncccc4S3(=O)=O)c2)nn1
InChIInChI=1S/C25H31N5O5S/c1-4-29-16-22(27-28-29)10-9-20(13-24(31)32)19-8-7-17(2)21(12-19)15-30-14-18(3)35-25-23(36(30,33)34)6-5-11-26-25/h5-8,11-12,16,18,20H,4,9-10,13-15H2,1-3H3,(H,31,32)
InChIKeyHRXPLCSOQNEFRZ-UHFFFAOYSA-N
XLogP3.16
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid with MolForge

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Related Compounds

US10947252, Example 249
CID 146372161
US10947252, Example 251
CID 146399618
US10947252, Example 250
CID 146399696
US10144731, Example 200
CID 118170268
US10144731, Example 69
CID 118170503
US10144731, Example 197
CID 118170712
US10947252, Example 174
CID 146372346
US10947252, Example 252
CID 146372487
US10947252, Example 150
CID 146372734
US10947252, Example 176
CID 146399289
US10947252, Example 241
CID 146399308
US10947252, Example 69
CID 146399481

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid?
The IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid (CID 122660638) is 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid.
What is the SMILES notation for 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid?
The canonical SMILES for 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid is CCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ncccc4S3(=O)=O)c2)nn1.
What is the InChIKey of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid?
The InChIKey is HRXPLCSOQNEFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-4-29-16-22(27-28-29)10-9-20(13-24(31)32)19-8-7-17(2)21(12-19)15-30-14-18(3)35-25-23(36(30,33)34)6-5-11-26-25/h5-8,11-12,16,18,20H,4,9-10,13-15H2,1-3H3,(H,31,32).
What are the key properties of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid?
5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid has a molecular weight of 513.62 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]pentanoic acid is sourced from PubChem (CID 122660638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).