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

C26H44N4O7S2 — CID 173074865

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

azane;3-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonic acid (PubChem CID 173074865) has the molecular formula C26H44N4O7S2 and a molecular weight of 588.79 g/mol. Its IUPAC name is azane;3-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: azane;3-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 173074865
• Molecular Formula: C26H44N4O7S2
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.27
• IUPAC Name: azane;3-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonic acid
• SMILES: CCCC[C@]1(CC)CS(O)(O)c2cc(CNC(=O)CCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.N.N
• InChI: InChI=1S/C26H38N2O7S2.2H3N/c1-4-6-13-26(5-2)18-36(30,31)23-15-20(17-27-24(29)12-14-37(32,33)34)22(35-3)16-21(23)25(28-26)19-10-8-7-9-11-19;;/h7-11,15-16,25,28,30-31H,4-6,12-14,17-18H2,1-3H3,(H,27,29)(H,32,33,34);2*1H3/t25-,26-;;/m1../s1
• InChIKey: BTSRBASQIAKSPV-KUSCCAPHSA-N
• XLogP: 5.05
• TPSA: 215.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of azane;3-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonic acid (CID 173074865) is azane;3-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonic acid.

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

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

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

The InChIKey is BTSRBASQIAKSPV-KUSCCAPHSA-N. The full InChI is InChI=1S/C26H38N2O7S2.2H3N/c1-4-6-13-26(5-2)18-36(30,31)23-15-20(17-27-24(29)12-14-37(32,33)34)22(35-3)16-21(23)25(28-26)19-10-8-7-9-11-19;;/h7-11,15-16,25,28,30-31H,4-6,12-14,17-18H2,1-3H3,(H,27,29)(H,32,33,34);2*1H3/t25-,26-;;/m1../s1.

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

azane;3-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonic acid has a molecular weight of 588.79 g/mol, XLogP of 5.05, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azane;3-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 173074865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).