[(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C31H36N2O6S — CID 67936887

IUPAC[(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@H]2Sc3ccccc3N(CCN(C)CCc3cc(OC)cc(OC)c3)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C31H36N2O6S/c1-21(34)39-29-30(23-10-12-24(36-3)13-11-23)40-28-9-7-6-8-27(28)33(31(29)35)17-16-32(2)15-14-22-18-25(37-4)20-26(19-22)38-5/h6-13,18-20,29-30H,14-17H2,1-5H3/t29-,30-/m1/s1
InChIKeyLZABKGZAKYACTF-LOYHVIPDSA-N
MW564.70 g/mol
LogP5.00
Rot. Bonds11

About [(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 67936887) has the molecular formula C31H36N2O6S and a molecular weight of 564.70 g/mol. Its IUPAC name is [(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID67936887
Molecular FormulaC31H36N2O6S
Molecular Weight564.70 g/mol
Exact Mass564.23
IUPAC Name[(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@H]2Sc3ccccc3N(CCN(C)CCc3cc(OC)cc(OC)c3)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C31H36N2O6S/c1-21(34)39-29-30(23-10-12-24(36-3)13-11-23)40-28-9-7-6-8-27(28)33(31(29)35)17-16-32(2)15-14-22-18-25(37-4)20-26(19-22)38-5/h6-13,18-20,29-30H,14-17H2,1-5H3/t29-,30-/m1/s1
InChIKeyLZABKGZAKYACTF-LOYHVIPDSA-N
XLogP5.00
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 67936887) is [(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc([C@H]2Sc3ccccc3N(CCN(C)CCc3cc(OC)cc(OC)c3)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is LZABKGZAKYACTF-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H36N2O6S/c1-21(34)39-29-30(23-10-12-24(36-3)13-11-23)40-28-9-7-6-8-27(28)33(31(29)35)17-16-32(2)15-14-22-18-25(37-4)20-26(19-22)38-5/h6-13,18-20,29-30H,14-17H2,1-5H3/t29-,30-/m1/s1.
What are the key properties of [(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 564.70 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-[2-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 67936887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).