3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C28H32N4O6S — CID 122653377

IUPAC3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3C(C)COc4ccccc4S3(O)O)c2)cc2nnn(C)c12
InChIInChI=1S/C28H32N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)15-32-18(2)16-38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22,35-36H,14-16H2,1-4H3,(H,33,34)
InChIKeyOBOZYCZZIOENBJ-UHFFFAOYSA-N
MW552.65 g/mol
LogP5.20
Rot. Bonds7

About 3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 122653377) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is 3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID122653377
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3C(C)COc4ccccc4S3(O)O)c2)cc2nnn(C)c12
InChIInChI=1S/C28H32N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)15-32-18(2)16-38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22,35-36H,14-16H2,1-4H3,(H,33,34)
InChIKeyOBOZYCZZIOENBJ-UHFFFAOYSA-N
XLogP5.20
TPSA130.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 122653377) is 3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C(C)COc4ccccc4S3(O)O)c2)cc2nnn(C)c12.
What is the InChIKey of 3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is OBOZYCZZIOENBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)15-32-18(2)16-38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22,35-36H,14-16H2,1-4H3,(H,33,34).
What are the key properties of 3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 552.65 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dihydroxy-3-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 122653377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).