octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate

C44H50N6O9 — CID 59095543

IUPACoctadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)NCCCCCNC(=O)N(CCCCCCNC(=O)OC)C(=O)NCCCCCCNC(=O)OCCOC
InChIInChI=1S/C44H50N6O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-37-58-43(54)48-35-28-23-27-32-46-41(52)50(36-29-21-20-26-33-47-42(53)57-3)40(51)45-31-24-18-19-25-34-49-44(55)59-39-38-56-2/h1H,18-21,23-29,31-36,38-39H2,2-3H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)(H,49,55)
InChIKeyLHCSJUOXNUEMMJ-UHFFFAOYSA-N
MW806.92 g/mol
LogP3.07
Rot. Bonds23

About octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate

octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate (PubChem CID 59095543) has the molecular formula C44H50N6O9 and a molecular weight of 806.92 g/mol. Its IUPAC name is octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate.

Molecular Properties

Compound Nameoctadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate
PubChem CID59095543
Molecular FormulaC44H50N6O9
Molecular Weight806.92 g/mol
Exact Mass806.36
IUPAC Nameoctadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)NCCCCCNC(=O)N(CCCCCCNC(=O)OC)C(=O)NCCCCCCNC(=O)OCCOC
InChIInChI=1S/C44H50N6O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-37-58-43(54)48-35-28-23-27-32-46-41(52)50(36-29-21-20-26-33-47-42(53)57-3)40(51)45-31-24-18-19-25-34-49-44(55)59-39-38-56-2/h1H,18-21,23-29,31-36,38-39H2,2-3H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)(H,49,55)
InChIKeyLHCSJUOXNUEMMJ-UHFFFAOYSA-N
XLogP3.07
TPSA185.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500806.92
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate?
The IUPAC name of octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate (CID 59095543) is octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate.
What is the SMILES notation for octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate?
The canonical SMILES for octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate is C#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)NCCCCCNC(=O)N(CCCCCCNC(=O)OC)C(=O)NCCCCCCNC(=O)OCCOC.
What is the InChIKey of octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate?
The InChIKey is LHCSJUOXNUEMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N6O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-37-58-43(54)48-35-28-23-27-32-46-41(52)50(36-29-21-20-26-33-47-42(53)57-3)40(51)45-31-24-18-19-25-34-49-44(55)59-39-38-56-2/h1H,18-21,23-29,31-36,38-39H2,2-3H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)(H,49,55).
What are the key properties of octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate?
octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate has a molecular weight of 806.92 g/mol, XLogP of 3.07, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate is sourced from PubChem (CID 59095543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).