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

C25H31N5O5S — CID 118170599

IUPAC5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4cnccc4S3(=O)=O)c2)nn1
InChIInChI=1S/C25H31N5O5S/c1-4-29-16-22(27-28-29)8-7-20(12-25(31)32)19-6-5-17(2)21(11-19)15-30-14-18(3)35-23-13-26-10-9-24(23)36(30,33)34/h5-6,9-11,13,16,18,20H,4,7-8,12,14-15H2,1-3H3,(H,31,32)/t18-,20?/m1/s1
InChIKeyGANBXEQLAOHECS-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[3,4-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[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid (PubChem CID 118170599) 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[3,4-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[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid
PubChem CID118170599
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[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4cnccc4S3(=O)=O)c2)nn1
InChIInChI=1S/C25H31N5O5S/c1-4-29-16-22(27-28-29)8-7-20(12-25(31)32)19-6-5-17(2)21(11-19)15-30-14-18(3)35-23-13-26-10-9-24(23)36(30,33)34/h5-6,9-11,13,16,18,20H,4,7-8,12,14-15H2,1-3H3,(H,31,32)/t18-,20?/m1/s1
InChIKeyGANBXEQLAOHECS-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[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid with MolForge

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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[3,4-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[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid (CID 118170599) is 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,4-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[3,4-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[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid is CCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4cnccc4S3(=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[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid?
The InChIKey is GANBXEQLAOHECS-QSVWIEALSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-4-29-16-22(27-28-29)8-7-20(12-25(31)32)19-6-5-17(2)21(11-19)15-30-14-18(3)35-23-13-26-10-9-24(23)36(30,33)34/h5-6,9-11,13,16,18,20H,4,7-8,12,14-15H2,1-3H3,(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[3,4-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[3,4-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[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]pentanoic acid is sourced from PubChem (CID 118170599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).