tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate

C42H55NO12 — CID 132523270

IUPACtert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate
SMILESC#CCOCCOc1ccc(CN(Cc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H55NO12/c1-5-16-45-21-26-50-36-13-10-34(11-14-36)32-43(41(44)55-42(2,3)4)33-35-12-15-39-40(31-35)54-30-25-49-20-19-47-23-28-52-38-9-7-6-8-37(38)51-27-22-46-17-18-48-24-29-53-39/h1,6-15,31H,16-30,32-33H2,2-4H3
InChIKeyYJASLYWGBYUHJD-UHFFFAOYSA-N
MW765.90 g/mol
LogP5.95
Rot. Bonds9

About tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate

tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate (PubChem CID 132523270) has the molecular formula C42H55NO12 and a molecular weight of 765.90 g/mol. Its IUPAC name is tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate
PubChem CID132523270
Molecular FormulaC42H55NO12
Molecular Weight765.90 g/mol
Exact Mass765.37
IUPAC Nametert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate
SMILESC#CCOCCOc1ccc(CN(Cc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H55NO12/c1-5-16-45-21-26-50-36-13-10-34(11-14-36)32-43(41(44)55-42(2,3)4)33-35-12-15-39-40(31-35)54-30-25-49-20-19-47-23-28-52-38-9-7-6-8-37(38)51-27-22-46-17-18-48-24-29-53-39/h1,6-15,31H,16-30,32-33H2,2-4H3
InChIKeyYJASLYWGBYUHJD-UHFFFAOYSA-N
XLogP5.95
TPSA121.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.90
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate (CID 132523270) is tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate is C#CCOCCOc1ccc(CN(Cc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate?
The InChIKey is YJASLYWGBYUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55NO12/c1-5-16-45-21-26-50-36-13-10-34(11-14-36)32-43(41(44)55-42(2,3)4)33-35-12-15-39-40(31-35)54-30-25-49-20-19-47-23-28-52-38-9-7-6-8-37(38)51-27-22-46-17-18-48-24-29-53-39/h1,6-15,31H,16-30,32-33H2,2-4H3.
What are the key properties of tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate?
tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate has a molecular weight of 765.90 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 132523270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).