tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C37H44F2N4O9 — CID 162624804

IUPACtert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCOCCOCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C37H44F2N4O9/c1-24-8-11-30(43-33(45)36(12-13-36)27-9-10-28-29(23-27)51-37(38,39)50-28)42-31(24)25-6-5-7-26(22-25)32(44)40-14-16-47-18-20-49-21-19-48-17-15-41-34(46)52-35(2,3)4/h5-11,22-23H,12-21H2,1-4H3,(H,40,44)(H,41,46)(H,42,43,45)
InChIKeyGYARWBCUXUVAAX-UHFFFAOYSA-N
MW726.77 g/mol
LogP5.35
Rot. Bonds17

About tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 162624804) has the molecular formula C37H44F2N4O9 and a molecular weight of 726.77 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID162624804
Molecular FormulaC37H44F2N4O9
Molecular Weight726.77 g/mol
Exact Mass726.31
IUPAC Nametert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCOCCOCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C37H44F2N4O9/c1-24-8-11-30(43-33(45)36(12-13-36)27-9-10-28-29(23-27)51-37(38,39)50-28)42-31(24)25-6-5-7-26(22-25)32(44)40-14-16-47-18-20-49-21-19-48-17-15-41-34(46)52-35(2,3)4/h5-11,22-23H,12-21H2,1-4H3,(H,40,44)(H,41,46)(H,42,43,45)
InChIKeyGYARWBCUXUVAAX-UHFFFAOYSA-N
XLogP5.35
TPSA155.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.77
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 162624804) is tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCOCCOCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is GYARWBCUXUVAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2N4O9/c1-24-8-11-30(43-33(45)36(12-13-36)27-9-10-28-29(23-27)51-37(38,39)50-28)42-31(24)25-6-5-7-26(22-25)32(44)40-14-16-47-18-20-49-21-19-48-17-15-41-34(46)52-35(2,3)4/h5-11,22-23H,12-21H2,1-4H3,(H,40,44)(H,41,46)(H,42,43,45).
What are the key properties of tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 726.77 g/mol, XLogP of 5.35, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 162624804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).