methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C23H35BrN2O5S — CID 118583828

IUPACmethyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1Br)CCN(C1CCCCC1)S(=O)(=O)N2
InChIInChI=1S/C23H35BrN2O5S/c1-14-17-12-13-26(16-10-8-7-9-11-16)32(28,29)25-20(17)15(2)18(19(14)24)21(22(27)30-6)31-23(3,4)5/h16,21,25H,7-13H2,1-6H3/t21-/m0/s1
InChIKeyBFQJUNHHVPWVGI-NRFANRHFSA-N
MW531.51 g/mol
LogP4.94
Rot. Bonds4

About methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118583828) has the molecular formula C23H35BrN2O5S and a molecular weight of 531.51 g/mol. Its IUPAC name is methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118583828
Molecular FormulaC23H35BrN2O5S
Molecular Weight531.51 g/mol
Exact Mass530.15
IUPAC Namemethyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1Br)CCN(C1CCCCC1)S(=O)(=O)N2
InChIInChI=1S/C23H35BrN2O5S/c1-14-17-12-13-26(16-10-8-7-9-11-16)32(28,29)25-20(17)15(2)18(19(14)24)21(22(27)30-6)31-23(3,4)5/h16,21,25H,7-13H2,1-6H3/t21-/m0/s1
InChIKeyBFQJUNHHVPWVGI-NRFANRHFSA-N
XLogP4.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118583828) is methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1Br)CCN(C1CCCCC1)S(=O)(=O)N2.
What is the InChIKey of methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is BFQJUNHHVPWVGI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H35BrN2O5S/c1-14-17-12-13-26(16-10-8-7-9-11-16)32(28,29)25-20(17)15(2)18(19(14)24)21(22(27)30-6)31-23(3,4)5/h16,21,25H,7-13H2,1-6H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 531.51 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(7-bromo-3-cyclohexyl-6,9-dimethyl-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118583828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).