(3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid

C31H40N4O5S — CID 146233344

IUPAC(3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CCc3cn(C4CCC4)nn3)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C31H40N4O5S/c1-5-26-20-34(41(38,39)29-12-7-6-11-28(29)40-26)18-23-17-22(14-13-21(23)2)27(31(3,4)30(36)37)16-15-24-19-35(33-32-24)25-9-8-10-25/h6-7,11-14,17,19,25-27H,5,8-10,15-16,18,20H2,1-4H3,(H,36,37)/t26-,27-/m1/s1
InChIKeyPPDPFKKZJGMKMG-KAYWLYCHSA-N
MW580.75 g/mol
LogP5.50
Rot. Bonds10

About (3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid

(3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid (PubChem CID 146233344) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is (3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid
PubChem CID146233344
Molecular FormulaC31H40N4O5S
Molecular Weight580.75 g/mol
Exact Mass580.27
IUPAC Name(3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CCc3cn(C4CCC4)nn3)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C31H40N4O5S/c1-5-26-20-34(41(38,39)29-12-7-6-11-28(29)40-26)18-23-17-22(14-13-21(23)2)27(31(3,4)30(36)37)16-15-24-19-35(33-32-24)25-9-8-10-25/h6-7,11-14,17,19,25-27H,5,8-10,15-16,18,20H2,1-4H3,(H,36,37)/t26-,27-/m1/s1
InChIKeyPPDPFKKZJGMKMG-KAYWLYCHSA-N
XLogP5.50
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid?
The IUPAC name of (3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid (CID 146233344) is (3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for (3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for (3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid is CC[C@@H]1CN(Cc2cc([C@@H](CCc3cn(C4CCC4)nn3)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of (3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid?
The InChIKey is PPDPFKKZJGMKMG-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H40N4O5S/c1-5-26-20-34(41(38,39)29-12-7-6-11-28(29)40-26)18-23-17-22(14-13-21(23)2)27(31(3,4)30(36)37)16-15-24-19-35(33-32-24)25-9-8-10-25/h6-7,11-14,17,19,25-27H,5,8-10,15-16,18,20H2,1-4H3,(H,36,37)/t26-,27-/m1/s1.
What are the key properties of (3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid?
(3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid has a molecular weight of 580.75 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 146233344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).