5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid

C19H21ClN2O4S — CID 169445656

IUPAC5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid
SMILES[2H]C([2H])(N[C@@H]1c2ccccc2N(C)S(=O)(=O)c2cc(Cl)ccc21)C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C19H21ClN2O4S/c1-22-16-7-3-2-6-14(16)19(21-11-5-4-8-18(23)24)15-10-9-13(20)12-17(15)27(22,25)26/h2-3,6-7,9-10,12,19,21H,4-5,8,11H2,1H3,(H,23,24)/t19-/m1/s1/i4D2,5D2,8D2,11D2
InChIKeyBYPYVXCZPZLHBO-HRIOJTHRSA-N
MW416.96 g/mol
LogP3.41
Rot. Bonds6

About 5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid

5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid (PubChem CID 169445656) has the molecular formula C19H21ClN2O4S and a molecular weight of 416.96 g/mol. Its IUPAC name is 5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid.

Molecular Properties

Compound Name5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid
PubChem CID169445656
Molecular FormulaC19H21ClN2O4S
Molecular Weight416.96 g/mol
Exact Mass416.14
IUPAC Name5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid
SMILES[2H]C([2H])(N[C@@H]1c2ccccc2N(C)S(=O)(=O)c2cc(Cl)ccc21)C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C19H21ClN2O4S/c1-22-16-7-3-2-6-14(16)19(21-11-5-4-8-18(23)24)15-10-9-13(20)12-17(15)27(22,25)26/h2-3,6-7,9-10,12,19,21H,4-5,8,11H2,1H3,(H,23,24)/t19-/m1/s1/i4D2,5D2,8D2,11D2
InChIKeyBYPYVXCZPZLHBO-HRIOJTHRSA-N
XLogP3.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
CID 22734988
4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate
CID 163425855
3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126713077
3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid
CID 126712977
7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid
CID 171379105
7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid
CID 142431643
3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126712998
3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 159309207
3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123564075
carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol
CID 158253637
N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 159744266
3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 153457838

Frequently Asked Questions

What is the IUPAC name of 5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid?
The IUPAC name of 5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid (CID 169445656) is 5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid.
What is the SMILES notation for 5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid?
The canonical SMILES for 5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid is [2H]C([2H])(N[C@@H]1c2ccccc2N(C)S(=O)(=O)c2cc(Cl)ccc21)C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O.
What is the InChIKey of 5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid?
The InChIKey is BYPYVXCZPZLHBO-HRIOJTHRSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-22-16-7-3-2-6-14(16)19(21-11-5-4-8-18(23)24)15-10-9-13(20)12-17(15)27(22,25)26/h2-3,6-7,9-10,12,19,21H,4-5,8,11H2,1H3,(H,23,24)/t19-/m1/s1/i4D2,5D2,8D2,11D2.
What are the key properties of 5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid?
5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid has a molecular weight of 416.96 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid is sourced from PubChem (CID 169445656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).