methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate

C30H32N2O6S — CID 122653397

IUPACmethyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3ccc(C#N)c(OC)c3)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C30H32N2O6S/c1-5-25-19-32(39(34,35)29-9-7-6-8-27(29)38-25)18-24-14-21(11-10-20(24)2)26(16-30(33)37-4)22-12-13-23(17-31)28(15-22)36-3/h6-15,25-26H,5,16,18-19H2,1-4H3/t25-,26?/m1/s1
InChIKeyNUERYKKVVCWQDE-DCWQJPKNSA-N
MW548.66 g/mol
LogP4.93
Rot. Bonds8

About methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate

methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate (PubChem CID 122653397) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
PubChem CID122653397
Molecular FormulaC30H32N2O6S
Molecular Weight548.66 g/mol
Exact Mass548.20
IUPAC Namemethyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3ccc(C#N)c(OC)c3)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C30H32N2O6S/c1-5-25-19-32(39(34,35)29-9-7-6-8-27(29)38-25)18-24-14-21(11-10-20(24)2)26(16-30(33)37-4)22-12-13-23(17-31)28(15-22)36-3/h6-15,25-26H,5,16,18-19H2,1-4H3/t25-,26?/m1/s1
InChIKeyNUERYKKVVCWQDE-DCWQJPKNSA-N
XLogP4.93
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
CID 155466773
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid
CID 123671316
ethyl 3-[2-[(dimethylamino)methyl]-4-fluoro-6-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
CID 118170486
1-[5-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propyl]furan-2-yl]ethanone
CID 167320238
3-(4-acetyl-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
CID 118170038
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(propan-2-ylcarbamoyl)furan-2-yl]propanoic acid
CID 167150632
methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate
CID 155466586
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid
CID 140750362
ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate
CID 118170456
3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
CID 155466527
methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate
CID 170316024
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate
CID 152926291

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?
The IUPAC name of methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate (CID 122653397) is methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate.
What is the SMILES notation for methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?
The canonical SMILES for methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate is CC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3ccc(C#N)c(OC)c3)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?
The InChIKey is NUERYKKVVCWQDE-DCWQJPKNSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-5-25-19-32(39(34,35)29-9-7-6-8-27(29)38-25)18-24-14-21(11-10-20(24)2)26(16-30(33)37-4)22-12-13-23(17-31)28(15-22)36-3/h6-15,25-26H,5,16,18-19H2,1-4H3/t25-,26?/m1/s1.
What are the key properties of methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?
methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate has a molecular weight of 548.66 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 122653397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).