cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate

C55H81N9O18 — CID 163402802

About cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate

cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate (PubChem CID 163402802) has the molecular formula C55H81N9O18 and a molecular weight of 1156.30 g/mol. Its IUPAC name is cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate.

Molecular Properties

• Compound Name: cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate
• PubChem CID: 163402802
• Molecular Formula: C55H81N9O18
• Molecular Weight: 1156.30 g/mol
• Exact Mass: 1155.57
• IUPAC Name: cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate
• SMILES: CCCN(OCCNC(=O)OC1CCC1)C(=O)C1=Cc2ccc(-c3cnc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN4C(=O)C=CC4=O)nc3)cc2N=C(N)C1
• InChI: InChI=1S/C55H81N9O18/c1-2-13-64(81-16-12-58-55(70)82-46-4-3-5-46)54(69)44-35-43-7-6-42(36-47(43)62-48(56)37-44)45-38-59-49(60-39-45)40-61-50(65)10-14-71-17-19-73-21-23-75-25-27-77-29-31-79-33-34-80-32-30-78-28-26-76-24-22-74-20-18-72-15-11-57-51(66)41-63-52(67)8-9-53(63)68/h6-9,35-36,38-39,46H,2-5,10-34,37,40-41H2,1H3,(H2,56,62)(H,57,66)(H,58,70)(H,61,65)
• InChIKey: YEEDUUFSCWOFCZ-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 319.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 46
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.30
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate?

The IUPAC name of cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate (CID 163402802) is cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate.

What is the SMILES notation for cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate?

The canonical SMILES for cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate is CCCN(OCCNC(=O)OC1CCC1)C(=O)C1=Cc2ccc(-c3cnc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN4C(=O)C=CC4=O)nc3)cc2N=C(N)C1.

What is the InChIKey of cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate?

The InChIKey is YEEDUUFSCWOFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H81N9O18/c1-2-13-64(81-16-12-58-55(70)82-46-4-3-5-46)54(69)44-35-43-7-6-42(36-47(43)62-48(56)37-44)45-38-59-49(60-39-45)40-61-50(65)10-14-71-17-19-73-21-23-75-25-27-77-29-31-79-33-34-80-32-30-78-28-26-76-24-22-74-20-18-72-15-11-57-51(66)41-63-52(67)8-9-53(63)68/h6-9,35-36,38-39,46H,2-5,10-34,37,40-41H2,1H3,(H2,56,62)(H,57,66)(H,58,70)(H,61,65).

What are the key properties of cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate?

cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate has a molecular weight of 1156.30 g/mol, XLogP of 1.58, 46 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate is sourced from PubChem (CID 163402802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).