tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate

C63H24N4O5 — CID 165085099

IUPACtert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(CNC(=O)c2ccc(NNC(=O)OC(C)(C)C)nc2)cc(C)c1OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C
InChIInChI=1S/C63H24N4O5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-70-58-52-56(53-65-61(68)57-47-48-59(64-54-57)66-67-62(69)72-63(4,5)6)51-55(3)60(58)71-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h1-2,47-48,51-52,54H,53H2,3-6H3,(H,64,66)(H,65,68)(H,67,69)
InChIKeyLFCOCUKAXXEDGQ-UHFFFAOYSA-N
MW916.91 g/mol
LogP3.18
Rot. Bonds7

About tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate

tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate (PubChem CID 165085099) has the molecular formula C63H24N4O5 and a molecular weight of 916.91 g/mol. Its IUPAC name is tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate
PubChem CID165085099
Molecular FormulaC63H24N4O5
Molecular Weight916.91 g/mol
Exact Mass916.17
IUPAC Nametert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(CNC(=O)c2ccc(NNC(=O)OC(C)(C)C)nc2)cc(C)c1OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C
InChIInChI=1S/C63H24N4O5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-70-58-52-56(53-65-61(68)57-47-48-59(64-54-57)66-67-62(69)72-63(4,5)6)51-55(3)60(58)71-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h1-2,47-48,51-52,54H,53H2,3-6H3,(H,64,66)(H,65,68)(H,67,69)
InChIKeyLFCOCUKAXXEDGQ-UHFFFAOYSA-N
XLogP3.18
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500916.91
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate with MolForge

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Related Compounds

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tert-butyl N-[[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate
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N-[(3-methylphenyl)methyl]-6-(2-phenylethylamino)pyridine-3-carboxamide
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tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate (CID 165085099) is tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(CNC(=O)c2ccc(NNC(=O)OC(C)(C)C)nc2)cc(C)c1OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.
What is the InChIKey of tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate?
The InChIKey is LFCOCUKAXXEDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H24N4O5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-70-58-52-56(53-65-61(68)57-47-48-59(64-54-57)66-67-62(69)72-63(4,5)6)51-55(3)60(58)71-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h1-2,47-48,51-52,54H,53H2,3-6H3,(H,64,66)(H,65,68)(H,67,69).
What are the key properties of tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate?
tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate has a molecular weight of 916.91 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate is sourced from PubChem (CID 165085099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).