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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)acetamide

C36H48N4O8S3 — CID 123892785

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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)acetamide (PubChem CID 123892785) has the molecular formula C36H48N4O8S3 and a molecular weight of 761.00 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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)acetamide
• PubChem CID: 123892785
• Molecular Formula: C36H48N4O8S3
• Molecular Weight: 761.00 g/mol
• Exact Mass: 760.26
• 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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)acetamide
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NCCS(C)(=O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1
• InChI: InChI=1S/C36H48N4O8S3/c1-5-7-18-36(19-8-6-2)25-40(27-12-10-9-11-13-27)29-22-31(49-3)30(23-32(29)51(46,47)39-36)48-24-33(42)38-34(26-14-16-28(41)17-15-26)35(43)37-20-21-50(4,44)45/h9-17,22-23,34,39,41H,5-8,18-21,24-25H2,1-4H3,(H,37,43)(H,38,42)
• InChIKey: WGHKAFVSPRJNLX-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 171.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.00
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)acetamide (CID 123892785) 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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)acetamide is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NCCS(C)(=O)=O)c3ccc(O)cc3)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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)acetamide?

The InChIKey is WGHKAFVSPRJNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O8S3/c1-5-7-18-36(19-8-6-2)25-40(27-12-10-9-11-13-27)29-22-31(49-3)30(23-32(29)51(46,47)39-36)48-24-33(42)38-34(26-14-16-28(41)17-15-26)35(43)37-20-21-50(4,44)45/h9-17,22-23,34,39,41H,5-8,18-21,24-25H2,1-4H3,(H,37,43)(H,38,42).

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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)acetamide has a molecular weight of 761.00 g/mol, XLogP of 5.06, 17 rotatable bonds, 4 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-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)acetamide is sourced from PubChem (CID 123892785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).