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

C25H33NO5S — CID 67460562

IUPAC3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C25H33NO5S/c1-4-6-14-25(5-2)17-32(29,30)22-15-19(12-13-23(27)28)21(31-3)16-20(22)24(26-25)18-10-8-7-9-11-18/h7-11,15-16,24,26H,4-6,12-14,17H2,1-3H3,(H,27,28)/t24-,25-/m1/s1
InChIKeyBXZSTNOKQQGVMY-JWQCQUIFSA-N
MW459.61 g/mol
LogP4.52
Rot. Bonds9

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

3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoic acid (PubChem CID 67460562) has the molecular formula C25H33NO5S and a molecular weight of 459.61 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]propanoic acid.

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]propanoic acid
PubChem CID67460562
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Name3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C25H33NO5S/c1-4-6-14-25(5-2)17-32(29,30)22-15-19(12-13-23(27)28)21(31-3)16-20(22)24(26-25)18-10-8-7-9-11-18/h7-11,15-16,24,26H,4-6,12-14,17H2,1-3H3,(H,27,28)/t24-,25-/m1/s1
InChIKeyBXZSTNOKQQGVMY-JWQCQUIFSA-N
XLogP4.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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]propanoic acid?
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]propanoic acid (CID 67460562) is 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoic acid.
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]propanoic acid?
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]propanoic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=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]propanoic acid?
The InChIKey is BXZSTNOKQQGVMY-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-4-6-14-25(5-2)17-32(29,30)22-15-19(12-13-23(27)28)21(31-3)16-20(22)24(26-25)18-10-8-7-9-11-18/h7-11,15-16,24,26H,4-6,12-14,17H2,1-3H3,(H,27,28)/t24-,25-/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]propanoic acid?
3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoic acid has a molecular weight of 459.61 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]propanoic acid is sourced from PubChem (CID 67460562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).