2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid

C28H39N3O9S3 — CID 91244721

About 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid

2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid (PubChem CID 91244721) has the molecular formula C28H39N3O9S3 and a molecular weight of 657.83 g/mol. Its IUPAC name is 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid
• PubChem CID: 91244721
• Molecular Formula: C28H39N3O9S3
• Molecular Weight: 657.83 g/mol
• Exact Mass: 657.18
• IUPAC Name: 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid
• SMILES: CCCCC1(CC)CS(=O)(=O)c2cc(OCC(=O)NC(C(=O)NCCS(=O)(=O)O)c3ccc(O)cc3)c(SC)cc2CN1
• InChI: InChI=1S/C28H39N3O9S3/c1-4-6-11-28(5-2)18-42(35,36)24-15-22(23(41-3)14-20(24)16-30-28)40-17-25(33)31-26(19-7-9-21(32)10-8-19)27(34)29-12-13-43(37,38)39/h7-10,14-15,26,30,32H,4-6,11-13,16-18H2,1-3H3,(H,29,34)(H,31,33)(H,37,38,39)
• InChIKey: BDHKWALDIPGICG-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 188.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.83
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid (CID 91244721) is 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid is CCCCC1(CC)CS(=O)(=O)c2cc(OCC(=O)NC(C(=O)NCCS(=O)(=O)O)c3ccc(O)cc3)c(SC)cc2CN1.

What is the InChIKey of 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid?

The InChIKey is BDHKWALDIPGICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O9S3/c1-4-6-11-28(5-2)18-42(35,36)24-15-22(23(41-3)14-20(24)16-30-28)40-17-25(33)31-26(19-7-9-21(32)10-8-19)27(34)29-12-13-43(37,38)39/h7-10,14-15,26,30,32H,4-6,11-13,16-18H2,1-3H3,(H,29,34)(H,31,33)(H,37,38,39).

What are the key properties of 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid?

2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid has a molecular weight of 657.83 g/mol, XLogP of 2.57, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 91244721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).