tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate

C34H53N5O9 — CID 139444760

About tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate

tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate (PubChem CID 139444760) has the molecular formula C34H53N5O9 and a molecular weight of 675.82 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate
• PubChem CID: 139444760
• Molecular Formula: C34H53N5O9
• Molecular Weight: 675.82 g/mol
• Exact Mass: 675.38
• IUPAC Name: tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCCOCCOCCOCCOCCOCCCN)cc2)c1
• InChI: InChI=1S/C34H53N5O9/c1-34(2,3)48-33(42)37-15-12-27-6-11-31(40)30(26-27)39-38-29-9-7-28(8-10-29)32(41)36-14-5-17-44-19-21-46-23-25-47-24-22-45-20-18-43-16-4-13-35/h6-11,26,40H,4-5,12-25,35H2,1-3H3,(H,36,41)(H,37,42)/b39-38+
• InChIKey: VGNAZMYCJNSYOD-YMZYAJTMSA-N
• XLogP: 4.43
• TPSA: 184.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.82
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate (CID 139444760) is tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCCOCCOCCOCCOCCOCCCN)cc2)c1.

What is the InChIKey of tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate?

The InChIKey is VGNAZMYCJNSYOD-YMZYAJTMSA-N. The full InChI is InChI=1S/C34H53N5O9/c1-34(2,3)48-33(42)37-15-12-27-6-11-31(40)30(26-27)39-38-29-9-7-28(8-10-29)32(41)36-14-5-17-44-19-21-46-23-25-47-24-22-45-20-18-43-16-4-13-35/h6-11,26,40H,4-5,12-25,35H2,1-3H3,(H,36,41)(H,37,42)/b39-38+.

What are the key properties of tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate?

tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate has a molecular weight of 675.82 g/mol, XLogP of 4.43, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate is sourced from PubChem (CID 139444760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).