3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid

C26H31N3O5S — CID 118170620

IUPAC3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn(C)c(=O)c2)cc1CN1CCN(C)c2ccccc2S1(O)O
InChIInChI=1S/C26H31N3O5S/c1-18-8-9-19(22(16-26(31)32)20-10-11-28(3)25(30)15-20)14-21(18)17-29-13-12-27(2)23-6-4-5-7-24(23)35(29,33)34/h4-11,14-15,22,33-34H,12-13,16-17H2,1-3H3,(H,31,32)
InChIKeyNPEUUUDHOFYEHX-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.28
Rot. Bonds6

About 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid

3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid (PubChem CID 118170620) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
PubChem CID118170620
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn(C)c(=O)c2)cc1CN1CCN(C)c2ccccc2S1(O)O
InChIInChI=1S/C26H31N3O5S/c1-18-8-9-19(22(16-26(31)32)20-10-11-28(3)25(30)15-20)14-21(18)17-29-13-12-27(2)23-6-4-5-7-24(23)35(29,33)34/h4-11,14-15,22,33-34H,12-13,16-17H2,1-3H3,(H,31,32)
InChIKeyNPEUUUDHOFYEHX-UHFFFAOYSA-N
XLogP4.28
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
The IUPAC name of 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid (CID 118170620) is 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
The canonical SMILES for 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid is Cc1ccc(C(CC(=O)O)c2ccn(C)c(=O)c2)cc1CN1CCN(C)c2ccccc2S1(O)O.
What is the InChIKey of 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
The InChIKey is NPEUUUDHOFYEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-18-8-9-19(22(16-26(31)32)20-10-11-28(3)25(30)15-20)14-21(18)17-29-13-12-27(2)23-6-4-5-7-24(23)35(29,33)34/h4-11,14-15,22,33-34H,12-13,16-17H2,1-3H3,(H,31,32).
What are the key properties of 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid has a molecular weight of 497.62 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid is sourced from PubChem (CID 118170620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).