5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid

C31H36N4O5S — CID 122653496

IUPAC5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid
SMILESCc1ccc(C(CCc2cn(Cc3ccccc3)nn2)CC(=O)O)cc1CN1CC(C)Oc2ccccc2S1(O)O
InChIInChI=1S/C31H36N4O5S/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/h3-13,16,21,23,26,38-39H,14-15,17-20H2,1-2H3,(H,36,37)
InChIKeyOUSBUCZKYGQYRG-UHFFFAOYSA-N
MW576.72 g/mol
LogP6.13
Rot. Bonds10

About 5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid

5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid (PubChem CID 122653496) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is 5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid.

Molecular Properties

Compound Name5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid
PubChem CID122653496
Molecular FormulaC31H36N4O5S
Molecular Weight576.72 g/mol
Exact Mass576.24
IUPAC Name5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid
SMILESCc1ccc(C(CCc2cn(Cc3ccccc3)nn2)CC(=O)O)cc1CN1CC(C)Oc2ccccc2S1(O)O
InChIInChI=1S/C31H36N4O5S/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/h3-13,16,21,23,26,38-39H,14-15,17-20H2,1-2H3,(H,36,37)
InChIKeyOUSBUCZKYGQYRG-UHFFFAOYSA-N
XLogP6.13
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid?
The IUPAC name of 5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid (CID 122653496) is 5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid.
What is the SMILES notation for 5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid?
The canonical SMILES for 5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid is Cc1ccc(C(CCc2cn(Cc3ccccc3)nn2)CC(=O)O)cc1CN1CC(C)Oc2ccccc2S1(O)O.
What is the InChIKey of 5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid?
The InChIKey is OUSBUCZKYGQYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/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/h3-13,16,21,23,26,38-39H,14-15,17-20H2,1-2H3,(H,36,37).
What are the key properties of 5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid?
5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid has a molecular weight of 576.72 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid is sourced from PubChem (CID 122653496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).