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

C24H34NO6PS — CID 67463839

IUPAC2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C24H34NO6PS/c1-4-6-13-24(5-2)17-33(29,30)22-15-19(12-14-32(26,27)28)21(31-3)16-20(22)23(25-24)18-10-8-7-9-11-18/h7-11,15-16,23,25H,4-6,12-14,17H2,1-3H3,(H2,26,27,28)/t23-,24-/m1/s1
InChIKeyJXFXKGILDJHHDM-DNQXCXABSA-N
MW495.58 g/mol
LogP4.22
Rot. Bonds9

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

2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid (PubChem CID 67463839) has the molecular formula C24H34NO6PS and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid
PubChem CID67463839
Molecular FormulaC24H34NO6PS
Molecular Weight495.58 g/mol
Exact Mass495.18
IUPAC Name2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C24H34NO6PS/c1-4-6-13-24(5-2)17-33(29,30)22-15-19(12-14-32(26,27)28)21(31-3)16-20(22)23(25-24)18-10-8-7-9-11-18/h7-11,15-16,23,25H,4-6,12-14,17H2,1-3H3,(H2,26,27,28)/t23-,24-/m1/s1
InChIKeyJXFXKGILDJHHDM-DNQXCXABSA-N
XLogP4.22
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid?
The IUPAC name of 2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid (CID 67463839) is 2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of 2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid?
The InChIKey is JXFXKGILDJHHDM-DNQXCXABSA-N. The full InChI is InChI=1S/C24H34NO6PS/c1-4-6-13-24(5-2)17-33(29,30)22-15-19(12-14-32(26,27)28)21(31-3)16-20(22)23(25-24)18-10-8-7-9-11-18/h7-11,15-16,23,25H,4-6,12-14,17H2,1-3H3,(H2,26,27,28)/t23-,24-/m1/s1.
What are the key properties of 2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid?
2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid has a molecular weight of 495.58 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]ethylphosphonic acid is sourced from PubChem (CID 67463839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).