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

C35H40F2N4O8 — CID 162624845

IUPACtert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H40F2N4O8/c1-22-8-11-28(41-31(43)34(12-13-34)25-9-10-26-27(21-25)48-35(36,37)47-26)40-29(22)23-6-5-7-24(20-23)30(42)38-14-16-45-18-19-46-17-15-39-32(44)49-33(2,3)4/h5-11,20-21H,12-19H2,1-4H3,(H,38,42)(H,39,44)(H,40,41,43)
InChIKeyUKBHYBOPLFRDSP-UHFFFAOYSA-N
MW682.72 g/mol
LogP5.34
Rot. Bonds14

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

tert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 162624845) has the molecular formula C35H40F2N4O8 and a molecular weight of 682.72 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
PubChem CID162624845
Molecular FormulaC35H40F2N4O8
Molecular Weight682.72 g/mol
Exact Mass682.28
IUPAC Nametert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H40F2N4O8/c1-22-8-11-28(41-31(43)34(12-13-34)25-9-10-26-27(21-25)48-35(36,37)47-26)40-29(22)23-6-5-7-24(20-23)30(42)38-14-16-45-18-19-46-17-15-39-32(44)49-33(2,3)4/h5-11,20-21H,12-19H2,1-4H3,(H,38,42)(H,39,44)(H,40,41,43)
InChIKeyUKBHYBOPLFRDSP-UHFFFAOYSA-N
XLogP5.34
TPSA146.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.72
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 162624845) is tert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is UKBHYBOPLFRDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2N4O8/c1-22-8-11-28(41-31(43)34(12-13-34)25-9-10-26-27(21-25)48-35(36,37)47-26)40-29(22)23-6-5-7-24(20-23)30(42)38-14-16-45-18-19-46-17-15-39-32(44)49-33(2,3)4/h5-11,20-21H,12-19H2,1-4H3,(H,38,42)(H,39,44)(H,40,41,43).
What are the key properties of tert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 682.72 g/mol, XLogP of 5.34, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 162624845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).