ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate

C61H48N6O8 — CID 59068735

About ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate

ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate (PubChem CID 59068735) has the molecular formula C61H48N6O8 and a molecular weight of 993.09 g/mol. Its IUPAC name is ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate
• PubChem CID: 59068735
• Molecular Formula: C61H48N6O8
• Molecular Weight: 993.09 g/mol
• Exact Mass: 992.35
• IUPAC Name: ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)NCCCCCCNC(=O)N(CCCCCCNC(=O)OCC)C(=O)NCCCCCCNC(=O)OC#CC#CC#CC#CC#CC#CC#CC#CC#C
• InChI: InChI=1S/C61H48N6O8/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47-55-74-60(71)65-52-43-35-33-41-49-62-57(68)67(54-46-38-37-45-51-64-59(70)73-6-3)58(69)63-50-42-34-36-44-53-66-61(72)75-56-48-40-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h1-2H,6,33-38,41-46,49-54H2,3H3,(H,62,68)(H,63,69)(H,64,70)(H,65,71)(H,66,72)
• InChIKey: BEGDEARSPHREBS-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 176.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	993.09
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate?

The IUPAC name of ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate (CID 59068735) is ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate.

What is the SMILES notation for ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate?

The canonical SMILES for ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate is C#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)NCCCCCCNC(=O)N(CCCCCCNC(=O)OCC)C(=O)NCCCCCCNC(=O)OC#CC#CC#CC#CC#CC#CC#CC#CC#C.

What is the InChIKey of ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate?

The InChIKey is BEGDEARSPHREBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N6O8/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47-55-74-60(71)65-52-43-35-33-41-49-62-57(68)67(54-46-38-37-45-51-64-59(70)73-6-3)58(69)63-50-42-34-36-44-53-66-61(72)75-56-48-40-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h1-2H,6,33-38,41-46,49-54H2,3H3,(H,62,68)(H,63,69)(H,64,70)(H,65,71)(H,66,72).

What are the key properties of ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate?

ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate has a molecular weight of 993.09 g/mol, XLogP of 3.82, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[6-[bis[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]amino]hexyl]carbamate is sourced from PubChem (CID 59068735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).