5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoic acid

C26H32N4O5S — CID 118188869

About 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoic acid

5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoic acid (PubChem CID 118188869) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoic acid
• PubChem CID: 118188869
• Molecular Formula: C26H32N4O5S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.21
• IUPAC Name: 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoic acid
• SMILES: CCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)nn1
• InChI: InChI=1S/C26H32N4O5S/c1-4-29-17-23(27-28-29)12-11-21(14-26(31)32)20-10-9-18(2)22(13-20)16-30-15-19(3)35-24-7-5-6-8-25(24)36(30,33)34/h5-10,13,17,19,21H,4,11-12,14-16H2,1-3H3,(H,31,32)/t19-,21?/m1/s1
• InChIKey: VPBZLUCAQZZNOB-YMBRHYMPSA-N
• XLogP: 3.77
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-dihydro-5,1λ6,2-benzoxathiazepin-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-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoic acid (CID 118188869) is 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-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-dihydro-5,1λ6,2-benzoxathiazepin-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-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoic acid is CCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=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-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoic acid?

The InChIKey is VPBZLUCAQZZNOB-YMBRHYMPSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-4-29-17-23(27-28-29)12-11-21(14-26(31)32)20-10-9-18(2)22(13-20)16-30-15-19(3)35-24-7-5-6-8-25(24)36(30,33)34/h5-10,13,17,19,21H,4,11-12,14-16H2,1-3H3,(H,31,32)/t19-,21?/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-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoic acid?

5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoic acid has a molecular weight of 512.63 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoic acid is sourced from PubChem (CID 118188869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).