5-(1-benzyltriazol-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

C31H34N4O5S — CID 118188761

About 5-(1-benzyltriazol-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-benzyltriazol-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 118188761) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is 5-(1-benzyltriazol-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-benzyltriazol-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: 118188761
• Molecular Formula: C31H34N4O5S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.22
• IUPAC Name: 5-(1-benzyltriazol-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: Cc1ccc(C(CCc2cn(Cc3ccccc3)nn2)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
• InChI: InChI=1S/C31H34N4O5S/c1-22-12-13-25(16-27(22)20-35-18-23(2)40-29-10-6-7-11-30(29)41(35,38)39)26(17-31(36)37)14-15-28-21-34(33-32-28)19-24-8-4-3-5-9-24/h3-13,16,21,23,26H,14-15,17-20H2,1-2H3,(H,36,37)/t23-,26?/m1/s1
• InChIKey: BOEKOLYWXVRUED-GEPVFLLWSA-N
• XLogP: 4.80
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyltriazol-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-benzyltriazol-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 118188761) is 5-(1-benzyltriazol-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-benzyltriazol-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-benzyltriazol-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 Cc1ccc(C(CCc2cn(Cc3ccccc3)nn2)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O.

What is the InChIKey of 5-(1-benzyltriazol-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 BOEKOLYWXVRUED-GEPVFLLWSA-N. The full InChI is InChI=1S/C31H34N4O5S/c1-22-12-13-25(16-27(22)20-35-18-23(2)40-29-10-6-7-11-30(29)41(35,38)39)26(17-31(36)37)14-15-28-21-34(33-32-28)19-24-8-4-3-5-9-24/h3-13,16,21,23,26H,14-15,17-20H2,1-2H3,(H,36,37)/t23-,26?/m1/s1.

What are the key properties of 5-(1-benzyltriazol-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-benzyltriazol-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 574.70 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzyltriazol-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 118188761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).