tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate

C24H36N4O3 — CID 58810597

IUPACtert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate
SMILESCC(C)C(NCCCNC(=O)OC(C)(C)C)C1=NC2(CC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H36N4O3/c1-17(2)19(25-14-9-15-26-22(30)31-23(3,4)5)20-27-24(12-13-24)21(29)28(20)16-18-10-7-6-8-11-18/h6-8,10-11,17,19,25H,9,12-16H2,1-5H3,(H,26,30)
InChIKeyQAYJTUXSHAEENL-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.49
Rot. Bonds9

About tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate

tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate (PubChem CID 58810597) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate
PubChem CID58810597
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Nametert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate
SMILESCC(C)C(NCCCNC(=O)OC(C)(C)C)C1=NC2(CC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H36N4O3/c1-17(2)19(25-14-9-15-26-22(30)31-23(3,4)5)20-27-24(12-13-24)21(29)28(20)16-18-10-7-6-8-11-18/h6-8,10-11,17,19,25H,9,12-16H2,1-5H3,(H,26,30)
InChIKeyQAYJTUXSHAEENL-UHFFFAOYSA-N
XLogP3.49
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate (CID 58810597) is tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate is CC(C)C(NCCCNC(=O)OC(C)(C)C)C1=NC2(CC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate?
The InChIKey is QAYJTUXSHAEENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-17(2)19(25-14-9-15-26-22(30)31-23(3,4)5)20-27-24(12-13-24)21(29)28(20)16-18-10-7-6-8-11-18/h6-8,10-11,17,19,25H,9,12-16H2,1-5H3,(H,26,30).
What are the key properties of tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate?
tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate has a molecular weight of 428.58 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate is sourced from PubChem (CID 58810597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).