2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid

C26H36N2O5S — CID 67464286

IUPAC2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(C)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C26H36N2O5S/c1-5-7-13-26(6-2)18-34(31,32)23-14-20(16-28(3)17-24(29)30)22(33-4)15-21(23)25(27-26)19-11-9-8-10-12-19/h8-12,14-15,25,27H,5-7,13,16-18H2,1-4H3,(H,29,30)/t25-,26-/m1/s1
InChIKeyYTNFDGWRKQEREI-CLJLJLNGSA-N
MW488.65 g/mol
LogP4.02
Rot. Bonds10

About 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid

2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid (PubChem CID 67464286) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid
PubChem CID67464286
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Name2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(C)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C26H36N2O5S/c1-5-7-13-26(6-2)18-34(31,32)23-14-20(16-28(3)17-24(29)30)22(33-4)15-21(23)25(27-26)19-11-9-8-10-12-19/h8-12,14-15,25,27H,5-7,13,16-18H2,1-4H3,(H,29,30)/t25-,26-/m1/s1
InChIKeyYTNFDGWRKQEREI-CLJLJLNGSA-N
XLogP4.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid (CID 67464286) is 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(C)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid?
The InChIKey is YTNFDGWRKQEREI-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-5-7-13-26(6-2)18-34(31,32)23-14-20(16-28(3)17-24(29)30)22(33-4)15-21(23)25(27-26)19-11-9-8-10-12-19/h8-12,14-15,25,27H,5-7,13,16-18H2,1-4H3,(H,29,30)/t25-,26-/m1/s1.
What are the key properties of 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid?
2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid has a molecular weight of 488.65 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 67464286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).