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

C25H31N5O5S — CID 118170323

IUPAC5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4cccnc4S3(=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)35-23-6-5-11-26-25(23)36(30,33)34/h5-8,11-12,16,18,20H,4,9-10,13-15H2,1-3H3,(H,31,32)/t18-,20?/m1/s1
InChIKeyPPMXGPZSQLHUHK-QSVWIEALSA-N
MW513.62 g/mol
LogP3.16
Rot. Bonds9

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

5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid (PubChem CID 118170323) 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-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid
PubChem CID118170323
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Name5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4cccnc4S3(=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)35-23-6-5-11-26-25(23)36(30,33)34/h5-8,11-12,16,18,20H,4,9-10,13-15H2,1-3H3,(H,31,32)/t18-,20?/m1/s1
InChIKeyPPMXGPZSQLHUHK-QSVWIEALSA-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-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-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 150
CID 146372734
US10144731, Example 38
CID 118169794
US10144731, Example 161
CID 118169812
US10144731, Example 207
CID 118169840
US10144731, Example 41
CID 118169877
US10144731, Example 6
CID 118169887

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid?
The IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid (CID 118170323) is 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-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-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid?
The canonical SMILES for 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid is CCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4cccnc4S3(=O)=O)c2)nn1.
What is the InChIKey of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid?
The InChIKey is PPMXGPZSQLHUHK-QSVWIEALSA-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)35-23-6-5-11-26-25(23)36(30,33)34/h5-8,11-12,16,18,20H,4,9-10,13-15H2,1-3H3,(H,31,32)/t18-,20?/m1/s1.
What are the key properties of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid?
5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-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-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid is sourced from PubChem (CID 118170323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).