2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide

C41H50N4O8S2 — CID 85084467

About 2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide

2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide (PubChem CID 85084467) has the molecular formula C41H50N4O8S2 and a molecular weight of 791.01 g/mol. Its IUPAC name is 2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide
• PubChem CID: 85084467
• Molecular Formula: C41H50N4O8S2
• Molecular Weight: 791.01 g/mol
• Exact Mass: 790.31
• IUPAC Name: 2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NCCc3cc(O)c(O)c(O)c3)c3ccccc3)cc2S(=O)(=O)N1
• InChI: InChI=1S/C41H50N4O8S2/c1-4-6-19-41(20-7-5-2)27-45(30-16-12-9-13-17-30)31-24-35(54-3)34(25-36(31)55(51,52)44-41)53-26-37(48)43-38(29-14-10-8-11-15-29)40(50)42-21-18-28-22-32(46)39(49)33(47)23-28/h8-17,22-25,38,44,46-47,49H,4-7,18-21,26-27H2,1-3H3,(H,42,50)(H,43,48)
• InChIKey: OYLUSKNMCOMFLC-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 177.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.01
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide (CID 85084467) is 2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NCCc3cc(O)c(O)c(O)c3)c3ccccc3)cc2S(=O)(=O)N1.

What is the InChIKey of 2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide?

The InChIKey is OYLUSKNMCOMFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O8S2/c1-4-6-19-41(20-7-5-2)27-45(30-16-12-9-13-17-30)31-24-35(54-3)34(25-36(31)55(51,52)44-41)53-26-37(48)43-38(29-14-10-8-11-15-29)40(50)42-21-18-28-22-32(46)39(49)33(47)23-28/h8-17,22-25,38,44,46-47,49H,4-7,18-21,26-27H2,1-3H3,(H,42,50)(H,43,48).

What are the key properties of 2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide?

2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide has a molecular weight of 791.01 g/mol, XLogP of 6.67, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-N-[2-(3,4,5-trihydroxyphenyl)ethyl]acetamide is sourced from PubChem (CID 85084467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).