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

C26H36N2O7S2 — CID 78163614

IUPAC[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(CCC(=O)NCS(=O)(=O)O)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C26H36N2O7S2/c1-4-6-14-26(5-2)17-36(30,31)23-15-20(12-13-24(29)27-18-37(32,33)34)22(35-3)16-21(23)25(28-26)19-10-8-7-9-11-19/h7-11,15-16,25,28H,4-6,12-14,17-18H2,1-3H3,(H,27,29)(H,32,33,34)
InChIKeyGHDJZKVROXOXFN-UHFFFAOYSA-N
MW552.72 g/mol
LogP3.39
Rot. Bonds11

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

[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid (PubChem CID 78163614) has the molecular formula C26H36N2O7S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is [3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid.

Molecular Properties

Compound Name[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid
PubChem CID78163614
Molecular FormulaC26H36N2O7S2
Molecular Weight552.72 g/mol
Exact Mass552.20
IUPAC Name[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(CCC(=O)NCS(=O)(=O)O)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C26H36N2O7S2/c1-4-6-14-26(5-2)17-36(30,31)23-15-20(12-13-24(29)27-18-37(32,33)34)22(35-3)16-21(23)25(28-26)19-10-8-7-9-11-19/h7-11,15-16,25,28H,4-6,12-14,17-18H2,1-3H3,(H,27,29)(H,32,33,34)
InChIKeyGHDJZKVROXOXFN-UHFFFAOYSA-N
XLogP3.39
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid?
The IUPAC name of [3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid (CID 78163614) is [3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid.
What is the SMILES notation for [3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid?
The canonical SMILES for [3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid is CCCCC1(CC)CS(=O)(=O)c2cc(CCC(=O)NCS(=O)(=O)O)c(OC)cc2C(c2ccccc2)N1.
What is the InChIKey of [3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid?
The InChIKey is GHDJZKVROXOXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O7S2/c1-4-6-14-26(5-2)17-36(30,31)23-15-20(12-13-24(29)27-18-37(32,33)34)22(35-3)16-21(23)25(28-26)19-10-8-7-9-11-19/h7-11,15-16,25,28H,4-6,12-14,17-18H2,1-3H3,(H,27,29)(H,32,33,34).
What are the key properties of [3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid?
[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid has a molecular weight of 552.72 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid is sourced from PubChem (CID 78163614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).