2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid

C25H38N2O6S2 — CID 87410640

About 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid

2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid (PubChem CID 87410640) has the molecular formula C25H38N2O6S2 and a molecular weight of 526.72 g/mol. Its IUPAC name is 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid
• PubChem CID: 87410640
• Molecular Formula: C25H38N2O6S2
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid
• SMILES: CCCC[C@]1(CC)CS(O)(O)c2cc(CNCCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C25H38N2O6S2/c1-4-6-12-25(5-2)18-34(28,29)23-15-20(17-26-13-14-35(30,31)32)22(33-3)16-21(23)24(27-25)19-10-8-7-9-11-19/h7-11,15-16,24,26-29H,4-6,12-14,17-18H2,1-3H3,(H,30,31,32)/t24-,25-/m1/s1
• InChIKey: YSJDSBIPZNVBEO-JWQCQUIFSA-N
• XLogP: 4.81
• TPSA: 128.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid?

The IUPAC name of 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid (CID 87410640) is 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid?

The canonical SMILES for 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid is CCCC[C@]1(CC)CS(O)(O)c2cc(CNCCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.

What is the InChIKey of 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid?

The InChIKey is YSJDSBIPZNVBEO-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H38N2O6S2/c1-4-6-12-25(5-2)18-34(28,29)23-15-20(17-26-13-14-35(30,31)32)22(33-3)16-21(23)24(27-25)19-10-8-7-9-11-19/h7-11,15-16,24,26-29H,4-6,12-14,17-18H2,1-3H3,(H,30,31,32)/t24-,25-/m1/s1.

What are the key properties of 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid?

2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid has a molecular weight of 526.72 g/mol, XLogP of 4.81, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid is sourced from PubChem (CID 87410640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).