tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate

C23H34N4O3 — CID 166423356

IUPACtert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate
SMILESC#CCCC1(CCC(=O)NC23CC4CC(C2)CC(NC(=O)OC(C)(C)C)(C4)C3)N=N1
InChIInChI=1S/C23H34N4O3/c1-5-6-8-23(26-27-23)9-7-18(28)24-21-11-16-10-17(12-21)14-22(13-16,15-21)25-19(29)30-20(2,3)4/h1,16-17H,6-15H2,2-4H3,(H,24,28)(H,25,29)
InChIKeyLFKLJMGDPFYUSN-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.07
Rot. Bonds7

About tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate

tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate (PubChem CID 166423356) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate
PubChem CID166423356
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Nametert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate
SMILESC#CCCC1(CCC(=O)NC23CC4CC(C2)CC(NC(=O)OC(C)(C)C)(C4)C3)N=N1
InChIInChI=1S/C23H34N4O3/c1-5-6-8-23(26-27-23)9-7-18(28)24-21-11-16-10-17(12-21)14-22(13-16,15-21)25-19(29)30-20(2,3)4/h1,16-17H,6-15H2,2-4H3,(H,24,28)(H,25,29)
InChIKeyLFKLJMGDPFYUSN-UHFFFAOYSA-N
XLogP4.07
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-hydroxy-1-adamantyl)carbamate
CID 59134555
tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate
CID 166423374
1-[(2-methylpropan-2-yl)oxycarbonylamino]tricyclo[3.3.1.03,7]nonane-3-carboxylic acid
CID 67300348
tert-butyl N-(1-adamantylamino)carbamate
CID 57256539
3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide
CID 166428985
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid
CID 166430438
trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 136589159
tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate
CID 167940458
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate
CID 72702478
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
CID 154786265
tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84557446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate (CID 166423356) is tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate is C#CCCC1(CCC(=O)NC23CC4CC(C2)CC(NC(=O)OC(C)(C)C)(C4)C3)N=N1.
What is the InChIKey of tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate?
The InChIKey is LFKLJMGDPFYUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-5-6-8-23(26-27-23)9-7-18(28)24-21-11-16-10-17(12-21)14-22(13-16,15-21)25-19(29)30-20(2,3)4/h1,16-17H,6-15H2,2-4H3,(H,24,28)(H,25,29).
What are the key properties of tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate?
tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate has a molecular weight of 414.55 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate is sourced from PubChem (CID 166423356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).