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

C27H40N2O9S3 — CID 71733926

IUPAC2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(2-sulfoethyl)amino]ethanesulfonic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CCS(=O)(=O)O)CCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C27H40N2O9S3/c1-4-6-12-27(5-2)20-39(30,31)25-17-22(19-29(13-15-40(32,33)34)14-16-41(35,36)37)24(38-3)18-23(25)26(28-27)21-10-8-7-9-11-21/h7-11,17-18,26,28H,4-6,12-16,19-20H2,1-3H3,(H,32,33,34)(H,35,36,37)/t26-,27-/m1/s1
InChIKeyWSKJEEVBUUOVRM-KAYWLYCHSA-N
MW632.82 g/mol
LogP3.08
Rot. Bonds14

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

2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(2-sulfoethyl)amino]ethanesulfonic acid (PubChem CID 71733926) has the molecular formula C27H40N2O9S3 and a molecular weight of 632.82 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]methyl-(2-sulfoethyl)amino]ethanesulfonic 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]methyl-(2-sulfoethyl)amino]ethanesulfonic acid
PubChem CID71733926
Molecular FormulaC27H40N2O9S3
Molecular Weight632.82 g/mol
Exact Mass632.19
IUPAC Name2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(2-sulfoethyl)amino]ethanesulfonic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CCS(=O)(=O)O)CCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C27H40N2O9S3/c1-4-6-12-27(5-2)20-39(30,31)25-17-22(19-29(13-15-40(32,33)34)14-16-41(35,36)37)24(38-3)18-23(25)26(28-27)21-10-8-7-9-11-21/h7-11,17-18,26,28H,4-6,12-16,19-20H2,1-3H3,(H,32,33,34)(H,35,36,37)/t26-,27-/m1/s1
InChIKeyWSKJEEVBUUOVRM-KAYWLYCHSA-N
XLogP3.08
TPSA167.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.82
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', '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]methyl-(2-sulfoethyl)amino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]methyl-(2-sulfoethyl)amino]ethanesulfonic 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]methyl-(2-sulfoethyl)amino]ethanesulfonic acid (CID 71733926) is 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(2-sulfoethyl)amino]ethanesulfonic 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]methyl-(2-sulfoethyl)amino]ethanesulfonic 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]methyl-(2-sulfoethyl)amino]ethanesulfonic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CCS(=O)(=O)O)CCS(=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]methyl-(2-sulfoethyl)amino]ethanesulfonic acid?
The InChIKey is WSKJEEVBUUOVRM-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H40N2O9S3/c1-4-6-12-27(5-2)20-39(30,31)25-17-22(19-29(13-15-40(32,33)34)14-16-41(35,36)37)24(38-3)18-23(25)26(28-27)21-10-8-7-9-11-21/h7-11,17-18,26,28H,4-6,12-16,19-20H2,1-3H3,(H,32,33,34)(H,35,36,37)/t26-,27-/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]methyl-(2-sulfoethyl)amino]ethanesulfonic acid?
2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(2-sulfoethyl)amino]ethanesulfonic acid has a molecular weight of 632.82 g/mol, XLogP of 3.08, 14 rotatable bonds, 3 hydrogen bond donors, and 9 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]methyl-(2-sulfoethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 71733926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).