3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid

C26H28N2O5S — CID 137387047

IUPAC3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid
SMILESCc1ccc(C(CCc2cccnc2)CC(=O)O)cc1CN1CCOc2ccccc2S1(=O)=O
InChIInChI=1S/C26H28N2O5S/c1-19-8-10-21(22(16-26(29)30)11-9-20-5-4-12-27-17-20)15-23(19)18-28-13-14-33-24-6-2-3-7-25(24)34(28,31)32/h2-8,10,12,15,17,22H,9,11,13-14,16,18H2,1H3,(H,29,30)
InChIKeyILAAGMUJUNBQHI-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.16
Rot. Bonds8

About 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid

3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid (PubChem CID 137387047) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid
PubChem CID137387047
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid
SMILESCc1ccc(C(CCc2cccnc2)CC(=O)O)cc1CN1CCOc2ccccc2S1(=O)=O
InChIInChI=1S/C26H28N2O5S/c1-19-8-10-21(22(16-26(29)30)11-9-20-5-4-12-27-17-20)15-23(19)18-28-13-14-33-24-6-2-3-7-25(24)34(28,31)32/h2-8,10,12,15,17,22H,9,11,13-14,16,18H2,1H3,(H,29,30)
InChIKeyILAAGMUJUNBQHI-UHFFFAOYSA-N
XLogP4.16
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid?
The IUPAC name of 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid (CID 137387047) is 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid?
The canonical SMILES for 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid is Cc1ccc(C(CCc2cccnc2)CC(=O)O)cc1CN1CCOc2ccccc2S1(=O)=O.
What is the InChIKey of 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid?
The InChIKey is ILAAGMUJUNBQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-19-8-10-21(22(16-26(29)30)11-9-20-5-4-12-27-17-20)15-23(19)18-28-13-14-33-24-6-2-3-7-25(24)34(28,31)32/h2-8,10,12,15,17,22H,9,11,13-14,16,18H2,1H3,(H,29,30).
What are the key properties of 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid?
3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid has a molecular weight of 480.59 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid is sourced from PubChem (CID 137387047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).