3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid

C58H86N8O19S — CID 174188563

About 3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid

3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid (PubChem CID 174188563) has the molecular formula C58H86N8O19S and a molecular weight of 1231.43 g/mol. Its IUPAC name is 3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid
• PubChem CID: 174188563
• Molecular Formula: C58H86N8O19S
• Molecular Weight: 1231.43 g/mol
• Exact Mass: 1230.57
• IUPAC Name: 3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid
• SMILES: CCCN(CCCNC(=O)O)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C58H86N8O19S/c1-2-15-64(16-4-13-61-58(72)73)57(71)49-38-48-8-7-47(40-51(48)63-52(59)41-49)46-5-3-6-50(39-46)86(74,75)65-43-45(44-65)42-62-54(68)12-18-76-20-22-78-24-26-80-28-30-82-32-34-84-36-37-85-35-33-83-31-29-81-27-25-79-23-21-77-19-14-60-53(67)11-17-66-55(69)9-10-56(66)70/h3,5-10,38-40,45,61H,2,4,11-37,41-44H2,1H3,(H2,59,63)(H,60,67)(H,62,68)(H,72,73)
• InChIKey: WBMAMENRUDTOGB-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 333.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1231.43
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid?

The IUPAC name of 3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid (CID 174188563) is 3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid.

What is the SMILES notation for 3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid?

The canonical SMILES for 3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid is CCCN(CCCNC(=O)O)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C4)c3)cc2N=C(N)C1.

What is the InChIKey of 3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid?

The InChIKey is WBMAMENRUDTOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H86N8O19S/c1-2-15-64(16-4-13-61-58(72)73)57(71)49-38-48-8-7-47(40-51(48)63-52(59)41-49)46-5-3-6-50(39-46)86(74,75)65-43-45(44-65)42-62-54(68)12-18-76-20-22-78-24-26-80-28-30-82-32-34-84-36-37-85-35-33-83-31-29-81-27-25-79-23-21-77-19-14-60-53(67)11-17-66-55(69)9-10-56(66)70/h3,5-10,38-40,45,61H,2,4,11-37,41-44H2,1H3,(H2,59,63)(H,60,67)(H,62,68)(H,72,73).

What are the key properties of 3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid?

3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid has a molecular weight of 1231.43 g/mol, XLogP of 1.75, 48 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid is sourced from PubChem (CID 174188563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).