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

C27H35F3N2O6S — CID 89396191

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

[2-[[(3R,5S)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 89396191) has the molecular formula C27H35F3N2O6S and a molecular weight of 572.65 g/mol. Its IUPAC name is [2-[[(3R,5S)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[(3R,5S)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 89396191
• Molecular Formula: C27H35F3N2O6S
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.22
• IUPAC Name: [2-[[(3R,5S)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]acetyl] 2,2,2-trifluoroacetate
• SMILES: CCCC[C@]1(CC)CS(O)(O)c2cc(CNCC(=O)OC(=O)C(F)(F)F)c(OC)cc2[C@H](c2ccccc2)N1
• InChI: InChI=1S/C27H35F3N2O6S/c1-4-6-12-26(5-2)17-39(35,36)22-13-19(15-31-16-23(33)38-25(34)27(28,29)30)21(37-3)14-20(22)24(32-26)18-10-8-7-9-11-18/h7-11,13-14,24,31-32,35-36H,4-6,12,15-17H2,1-3H3/t24-,26+/m0/s1
• InChIKey: VHGIYWZIBCNQLL-AZGAKELHSA-N
• XLogP: 5.56
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[[(3R,5S)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]acetyl] 2,2,2-trifluoroacetate (CID 89396191) is [2-[[(3R,5S)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]acetyl] 2,2,2-trifluoroacetate.

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

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

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

The InChIKey is VHGIYWZIBCNQLL-AZGAKELHSA-N. The full InChI is InChI=1S/C27H35F3N2O6S/c1-4-6-12-26(5-2)17-39(35,36)22-13-19(15-31-16-23(33)38-25(34)27(28,29)30)21(37-3)14-20(22)24(32-26)18-10-8-7-9-11-18/h7-11,13-14,24,31-32,35-36H,4-6,12,15-17H2,1-3H3/t24-,26+/m0/s1.

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

[2-[[(3R,5S)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 572.65 g/mol, XLogP of 5.56, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3R,5S)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89396191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).