(4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C30H37NO6S — CID 167320341

IUPAC(4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc(C4(C)OCCO4)o3)C(C)C)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C30H37NO6S/c1-6-24-19-31(38(32,33)27-10-8-7-9-25(27)36-24)18-23-17-22(12-11-21(23)4)29(20(2)3)26-13-14-28(37-26)30(5)34-15-16-35-30/h7-14,17,20,24,29H,6,15-16,18-19H2,1-5H3/t24-,29?/m1/s1
InChIKeyHEMALEKKCLNMEL-OEXUWWALSA-N
MW539.69 g/mol
LogP5.96
Rot. Bonds7

About (4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 167320341) has the molecular formula C30H37NO6S and a molecular weight of 539.69 g/mol. Its IUPAC name is (4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID167320341
Molecular FormulaC30H37NO6S
Molecular Weight539.69 g/mol
Exact Mass539.23
IUPAC Name(4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc(C4(C)OCCO4)o3)C(C)C)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C30H37NO6S/c1-6-24-19-31(38(32,33)27-10-8-7-9-25(27)36-24)18-23-17-22(12-11-21(23)4)29(20(2)3)26-13-14-28(37-26)30(5)34-15-16-35-30/h7-14,17,20,24,29H,6,15-16,18-19H2,1-5H3/t24-,29?/m1/s1
InChIKeyHEMALEKKCLNMEL-OEXUWWALSA-N
XLogP5.96
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide 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

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-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid
CID 167065462
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
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
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-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid
CID 123671316
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
1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone
CID 171442735
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
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-(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]-2,2-dimethylpropanoic acid
CID 155466795
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 (4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 167320341) is (4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CC[C@@H]1CN(Cc2cc(C(c3ccc(C4(C)OCCO4)o3)C(C)C)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of (4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is HEMALEKKCLNMEL-OEXUWWALSA-N. The full InChI is InChI=1S/C30H37NO6S/c1-6-24-19-31(38(32,33)27-10-8-7-9-25(27)36-24)18-23-17-22(12-11-21(23)4)29(20(2)3)26-13-14-28(37-26)30(5)34-15-16-35-30/h7-14,17,20,24,29H,6,15-16,18-19H2,1-5H3/t24-,29?/m1/s1.
What are the key properties of (4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 539.69 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-2-[[2-methyl-5-[2-methyl-1-[5-(2-methyl-1,3-dioxolan-2-yl)furan-2-yl]propyl]phenyl]methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 167320341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).