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

C44H56N2O8S2 — CID 129037804

IUPAC(3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol
SMILESCCCC[C@]1(CCOc2cc3c(cc2OC)S(=O)(=O)C[C@@](CC)(CCCC)N[C@@H]3c2ccccc2)CS(=O)(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C44H56N2O8S2/c1-6-9-21-43(8-3)29-55(48,49)40-28-37(53-5)38(26-34(40)41(45-43)31-17-13-11-14-18-31)54-24-23-44(22-10-7-2)30-56(50,51)39-27-35(47)36(52-4)25-33(39)42(46-44)32-19-15-12-16-20-32/h11-20,25-28,41-42,45-47H,6-10,21-24,29-30H2,1-5H3/t41-,42-,43-,44+/m1/s1
InChIKeyGLGGXBUOMZHIEX-YMZAAHCZSA-N
MW805.07 g/mol
LogP8.08
Rot. Bonds15

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

(3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol (PubChem CID 129037804) has the molecular formula C44H56N2O8S2 and a molecular weight of 805.07 g/mol. Its IUPAC name is (3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol.

Molecular Properties

Compound Name(3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol
PubChem CID129037804
Molecular FormulaC44H56N2O8S2
Molecular Weight805.07 g/mol
Exact Mass804.35
IUPAC Name(3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol
SMILESCCCC[C@]1(CCOc2cc3c(cc2OC)S(=O)(=O)C[C@@](CC)(CCCC)N[C@@H]3c2ccccc2)CS(=O)(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C44H56N2O8S2/c1-6-9-21-43(8-3)29-55(48,49)40-28-37(53-5)38(26-34(40)41(45-43)31-17-13-11-14-18-31)54-24-23-44(22-10-7-2)30-56(50,51)39-27-35(47)36(52-4)25-33(39)42(46-44)32-19-15-12-16-20-32/h11-20,25-28,41-42,45-47H,6-10,21-24,29-30H2,1-5H3/t41-,42-,43-,44+/m1/s1
InChIKeyGLGGXBUOMZHIEX-YMZAAHCZSA-N
XLogP8.08
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.07
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol?
The IUPAC name of (3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol (CID 129037804) is (3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol.
What is the SMILES notation for (3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol?
The canonical SMILES for (3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol is CCCC[C@]1(CCOc2cc3c(cc2OC)S(=O)(=O)C[C@@](CC)(CCCC)N[C@@H]3c2ccccc2)CS(=O)(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol?
The InChIKey is GLGGXBUOMZHIEX-YMZAAHCZSA-N. The full InChI is InChI=1S/C44H56N2O8S2/c1-6-9-21-43(8-3)29-55(48,49)40-28-37(53-5)38(26-34(40)41(45-43)31-17-13-11-14-18-31)54-24-23-44(22-10-7-2)30-56(50,51)39-27-35(47)36(52-4)25-33(39)42(46-44)32-19-15-12-16-20-32/h11-20,25-28,41-42,45-47H,6-10,21-24,29-30H2,1-5H3/t41-,42-,43-,44+/m1/s1.
What are the key properties of (3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol?
(3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol has a molecular weight of 805.07 g/mol, XLogP of 8.08, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol is sourced from PubChem (CID 129037804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).