methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate

C45H52N2O5S2 — CID 155025356

About methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate

methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate (PubChem CID 155025356) has the molecular formula C45H52N2O5S2 and a molecular weight of 765.05 g/mol. Its IUPAC name is methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate
• PubChem CID: 155025356
• Molecular Formula: C45H52N2O5S2
• Molecular Weight: 765.05 g/mol
• Exact Mass: 764.33
• IUPAC Name: methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OC[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)OC)cc2S(O)(O)C1
• InChI: InChI=1S/C45H52N2O5S2/c1-5-7-28-44(6-2)32-47(37-26-18-11-19-27-37)39-29-41(53-4)40(30-42(39)54(49,50)33-44)52-31-38(43(48)51-3)46-45(34-20-12-8-13-21-34,35-22-14-9-15-23-35)36-24-16-10-17-25-36/h8-27,29-30,38,46,49-50H,5-7,28,31-33H2,1-4H3/t38-,44?/m1/s1
• InChIKey: MJGNSMSFLILRTJ-FBOXOMFYSA-N
• XLogP: 10.76
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.05
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate?

The IUPAC name of methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate (CID 155025356) is methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate.

What is the SMILES notation for methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate?

The canonical SMILES for methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OC[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)OC)cc2S(O)(O)C1.

What is the InChIKey of methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate?

The InChIKey is MJGNSMSFLILRTJ-FBOXOMFYSA-N. The full InChI is InChI=1S/C45H52N2O5S2/c1-5-7-28-44(6-2)32-47(37-26-18-11-19-27-37)39-29-41(53-4)40(30-42(39)54(49,50)33-44)52-31-38(43(48)51-3)46-45(34-20-12-8-13-21-34,35-22-14-9-15-23-35)36-24-16-10-17-25-36/h8-27,29-30,38,46,49-50H,5-7,28,31-33H2,1-4H3/t38-,44?/m1/s1.

What are the key properties of methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate?

methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate has a molecular weight of 765.05 g/mol, XLogP of 10.76, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate is sourced from PubChem (CID 155025356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).