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

C27H34N4O5S — CID 118169970

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

3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid (PubChem CID 118169970) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid.

Molecular Properties

• Compound Name: 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
• PubChem CID: 118169970
• Molecular Formula: C27H34N4O5S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.22
• IUPAC Name: 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
• SMILES: CCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)nn1
• InChI: InChI=1S/C27H34N4O5S/c1-4-13-30-18-24(28-29-30)12-11-22(15-27(32)33)21-10-9-19(2)23(14-21)17-31-16-20(3)36-25-7-5-6-8-26(25)37(31,34)35/h5-10,14,18,20,22H,4,11-13,15-17H2,1-3H3,(H,32,33)/t20-,22?/m1/s1
• InChIKey: DHXVRUGBGUAPNG-PSDZMVHGSA-N
• XLogP: 4.16
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?

The IUPAC name of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid (CID 118169970) is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid.

What is the SMILES notation for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?

The canonical SMILES for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid is CCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)nn1.

What is the InChIKey of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?

The InChIKey is DHXVRUGBGUAPNG-PSDZMVHGSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-4-13-30-18-24(28-29-30)12-11-22(15-27(32)33)21-10-9-19(2)23(14-21)17-31-16-20(3)36-25-7-5-6-8-26(25)37(31,34)35/h5-10,14,18,20,22H,4,11-13,15-17H2,1-3H3,(H,32,33)/t20-,22?/m1/s1.

What are the key properties of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?

3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid has a molecular weight of 526.66 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 118169970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).