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

C26H35NO5S — CID 67465855

IUPAC4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C26H35NO5S/c1-4-6-15-26(5-2)18-33(30,31)23-16-20(13-10-14-24(28)29)22(32-3)17-21(23)25(27-26)19-11-8-7-9-12-19/h7-9,11-12,16-17,25,27H,4-6,10,13-15,18H2,1-3H3,(H,28,29)/t25-,26-/m1/s1
InChIKeyLQROOPRQSMOGNQ-CLJLJLNGSA-N
MW473.64 g/mol
LogP4.91
Rot. Bonds10

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

4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid (PubChem CID 67465855) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid
PubChem CID67465855
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Name4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C26H35NO5S/c1-4-6-15-26(5-2)18-33(30,31)23-16-20(13-10-14-24(28)29)22(32-3)17-21(23)25(27-26)19-11-8-7-9-12-19/h7-9,11-12,16-17,25,27H,4-6,10,13-15,18H2,1-3H3,(H,28,29)/t25-,26-/m1/s1
InChIKeyLQROOPRQSMOGNQ-CLJLJLNGSA-N
XLogP4.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid?
The IUPAC name of 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid (CID 67465855) is 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid.
What is the SMILES notation for 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid?
The canonical SMILES for 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid?
The InChIKey is LQROOPRQSMOGNQ-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H35NO5S/c1-4-6-15-26(5-2)18-33(30,31)23-16-20(13-10-14-24(28)29)22(32-3)17-21(23)25(27-26)19-11-8-7-9-12-19/h7-9,11-12,16-17,25,27H,4-6,10,13-15,18H2,1-3H3,(H,28,29)/t25-,26-/m1/s1.
What are the key properties of 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid?
4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid has a molecular weight of 473.64 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]butanoic acid is sourced from PubChem (CID 67465855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).