tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate

C18H28N4O3 — CID 178023539

IUPACtert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate
SMILESC[C@@H](C/C=C/c1cnc(N)c(C(=O)N(C)C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O3/c1-12(21-17(24)25-18(2,3)4)8-7-9-13-10-14(15(19)20-11-13)16(23)22(5)6/h7,9-12H,8H2,1-6H3,(H2,19,20)(H,21,24)/b9-7+/t12-/m0/s1
InChIKeyOXVDAXNZBWYGAG-CRALRDPISA-N
MW348.45 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate

tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate (PubChem CID 178023539) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate
PubChem CID178023539
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate
SMILESC[C@@H](C/C=C/c1cnc(N)c(C(=O)N(C)C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O3/c1-12(21-17(24)25-18(2,3)4)8-7-9-13-10-14(15(19)20-11-13)16(23)22(5)6/h7,9-12H,8H2,1-6H3,(H2,19,20)(H,21,24)/b9-7+/t12-/m0/s1
InChIKeyOXVDAXNZBWYGAG-CRALRDPISA-N
XLogP2.68
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(E,2S)-5-(2-aminopyrimidin-5-yl)pent-4-en-2-yl]carbamate
CID 178023889
tert-butyl N-[(E,2S)-5-[6-amino-5-(methylsulfamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate
CID 178023798
tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate
CID 178024399
tert-butyl N-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170490429
tert-butyl N-[4-(6-amino-5-cyano-3-pyridinyl)but-3-enyl]carbamate
CID 170490568
tert-butyl N-[(E,2S)-5-imidazo[1,2-b]pyridazin-3-ylpent-4-en-2-yl]carbamate
CID 178023884
2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid
CID 169467897
methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
CID 170796737
2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170501228
5-(3-acetamidoprop-1-enyl)-2-aminopyridine-3-carboxylic acid
CID 169465798
tert-butyl N-[3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enyl]carbamate
CID 169467613
tert-butyl N-[1-(5-bromopyrimidin-2-yl)propan-2-yl]carbamate
CID 172851620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate (CID 178023539) is tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate is C[C@@H](C/C=C/c1cnc(N)c(C(=O)N(C)C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate?
The InChIKey is OXVDAXNZBWYGAG-CRALRDPISA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12(21-17(24)25-18(2,3)4)8-7-9-13-10-14(15(19)20-11-13)16(23)22(5)6/h7,9-12H,8H2,1-6H3,(H2,19,20)(H,21,24)/b9-7+/t12-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate has a molecular weight of 348.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate is sourced from PubChem (CID 178023539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).