tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate

C19H27N3O4 — CID 69291730

IUPACtert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(/C=C/C(C)=O)cn1
InChIInChI=1S/C19H27N3O4/c1-6-7-15(21-18(25)26-19(3,4)5)17(24)22-16-11-10-14(12-20-16)9-8-13(2)23/h8-12,15H,6-7H2,1-5H3,(H,21,25)(H,20,22,24)/b9-8+
InChIKeyWSIABWWTYXQAKM-CMDGGOBGSA-N
MW361.44 g/mol
LogP3.32
Rot. Bonds7

About tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate (PubChem CID 69291730) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate
PubChem CID69291730
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(/C=C/C(C)=O)cn1
InChIInChI=1S/C19H27N3O4/c1-6-7-15(21-18(25)26-19(3,4)5)17(24)22-16-11-10-14(12-20-16)9-8-13(2)23/h8-12,15H,6-7H2,1-5H3,(H,21,25)(H,20,22,24)/b9-8+
InChIKeyWSIABWWTYXQAKM-CMDGGOBGSA-N
XLogP3.32
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-5-amino-1-[(5-methyl-2-pyridinyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 166179112
3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid
CID 142997608
methyl 2-methyl-2-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]imidazol-1-yl]propanoate
CID 124565539
methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate
CID 67163051
tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 86600933
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide
CID 90764008
2-amino-N-(1-pentan-3-ylimidazol-4-yl)pentanamide;tert-butyl N-[1-oxo-1-[(1-pentan-3-ylimidazol-4-yl)amino]pentan-2-yl]carbamate
CID 160565867
methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate
CID 160923118
methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
CID 86754877
tert-butyl N-[1-(2,2-dimethylhydrazinyl)-1-oxopentan-2-yl]carbamate
CID 116849888
6-(2-methylpentanoylamino)pyridine-3-carboxylic acid
CID 61318986
tert-butyl N-[4-methyl-1-[[1-(2-methyl-1-oxopropan-2-yl)imidazol-4-yl]amino]-1-oxopentan-2-yl]carbamate
CID 87293238

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate (CID 69291730) is tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate is CCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(/C=C/C(C)=O)cn1.
What is the InChIKey of tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate?
The InChIKey is WSIABWWTYXQAKM-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-6-7-15(21-18(25)26-19(3,4)5)17(24)22-16-11-10-14(12-20-16)9-8-13(2)23/h8-12,15H,6-7H2,1-5H3,(H,21,25)(H,20,22,24)/b9-8+.
What are the key properties of tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 69291730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).