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

C25H36NO6PS — CID 67465799

IUPAC3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propylphosphonic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C25H36NO6PS/c1-4-6-14-25(5-2)18-34(30,31)23-16-20(13-10-15-33(27,28)29)22(32-3)17-21(23)24(26-25)19-11-8-7-9-12-19/h7-9,11-12,16-17,24,26H,4-6,10,13-15,18H2,1-3H3,(H2,27,28,29)/t24-,25-/m1/s1
InChIKeyYWGSHVRWIRHOKZ-JWQCQUIFSA-N
MW509.61 g/mol
LogP4.61
Rot. Bonds10

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

3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propylphosphonic acid (PubChem CID 67465799) has the molecular formula C25H36NO6PS and a molecular weight of 509.61 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]propylphosphonic 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]propylphosphonic acid
PubChem CID67465799
Molecular FormulaC25H36NO6PS
Molecular Weight509.61 g/mol
Exact Mass509.20
IUPAC Name3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propylphosphonic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C25H36NO6PS/c1-4-6-14-25(5-2)18-34(30,31)23-16-20(13-10-15-33(27,28)29)22(32-3)17-21(23)24(26-25)19-11-8-7-9-12-19/h7-9,11-12,16-17,24,26H,4-6,10,13-15,18H2,1-3H3,(H2,27,28,29)/t24-,25-/m1/s1
InChIKeyYWGSHVRWIRHOKZ-JWQCQUIFSA-N
XLogP4.61
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]propylphosphonic 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]propylphosphonic acid (CID 67465799) is 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propylphosphonic 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]propylphosphonic 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]propylphosphonic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCP(=O)(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]propylphosphonic acid?
The InChIKey is YWGSHVRWIRHOKZ-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H36NO6PS/c1-4-6-14-25(5-2)18-34(30,31)23-16-20(13-10-15-33(27,28)29)22(32-3)17-21(23)24(26-25)19-11-8-7-9-12-19/h7-9,11-12,16-17,24,26H,4-6,10,13-15,18H2,1-3H3,(H2,27,28,29)/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]propylphosphonic acid?
3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propylphosphonic acid has a molecular weight of 509.61 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 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]propylphosphonic acid is sourced from PubChem (CID 67465799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).