tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C39H51N3O9 — CID 167312682

About tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 167312682) has the molecular formula C39H51N3O9 and a molecular weight of 705.85 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 167312682
• Molecular Formula: C39H51N3O9
• Molecular Weight: 705.85 g/mol
• Exact Mass: 705.36
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: C#CCOCCOCCN(CCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C39H51N3O9/c1-5-21-46-25-27-48-23-19-41(20-24-49-28-30-50-29-26-47-22-18-40-38(45)51-39(2,3)4)36(43)16-17-37(44)42-31-34-12-7-6-10-32(34)14-15-33-11-8-9-13-35(33)42/h1,6-13H,16-31H2,2-4H3,(H,40,45)
• InChIKey: VTEBFIREFMKYRI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 125.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.85
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 167312682) is tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is C#CCOCCOCCN(CCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is VTEBFIREFMKYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O9/c1-5-21-46-25-27-48-23-19-41(20-24-49-28-30-50-29-26-47-22-18-40-38(45)51-39(2,3)4)36(43)16-17-37(44)42-31-34-12-7-6-10-32(34)14-15-33-11-8-9-13-35(33)42/h1,6-13H,16-31H2,2-4H3,(H,40,45).

What are the key properties of tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 705.85 g/mol, XLogP of 3.78, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 167312682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).