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

C26H37NO6S2 — CID 71734125

IUPAC3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCOS(C)(=O)=O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C26H37NO6S2/c1-5-7-15-26(6-2)19-35(30,31)24-17-21(14-11-16-33-34(4,28)29)23(32-3)18-22(24)25(27-26)20-12-9-8-10-13-20/h8-10,12-13,17-18,25,27H,5-7,11,14-16,19H2,1-4H3/t25-,26-/m1/s1
InChIKeyDCFLMHOOIZCSCK-CLJLJLNGSA-N
MW523.72 g/mol
LogP4.41
Rot. Bonds11

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

3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate (PubChem CID 71734125) has the molecular formula C26H37NO6S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate
PubChem CID71734125
Molecular FormulaC26H37NO6S2
Molecular Weight523.72 g/mol
Exact Mass523.21
IUPAC Name3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCOS(C)(=O)=O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C26H37NO6S2/c1-5-7-15-26(6-2)19-35(30,31)24-17-21(14-11-16-33-34(4,28)29)23(32-3)18-22(24)25(27-26)20-12-9-8-10-13-20/h8-10,12-13,17-18,25,27H,5-7,11,14-16,19H2,1-4H3/t25-,26-/m1/s1
InChIKeyDCFLMHOOIZCSCK-CLJLJLNGSA-N
XLogP4.41
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate?
The IUPAC name of 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate (CID 71734125) is 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate?
The canonical SMILES for 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCOS(C)(=O)=O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate?
The InChIKey is DCFLMHOOIZCSCK-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H37NO6S2/c1-5-7-15-26(6-2)19-35(30,31)24-17-21(14-11-16-33-34(4,28)29)23(32-3)18-22(24)25(27-26)20-12-9-8-10-13-20/h8-10,12-13,17-18,25,27H,5-7,11,14-16,19H2,1-4H3/t25-,26-/m1/s1.
What are the key properties of 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate?
3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate has a molecular weight of 523.72 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate is sourced from PubChem (CID 71734125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).