tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate

C26H34N4O3 — CID 130468131

IUPACtert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cc2ccc(C#N)cc2C(C)(C)C)nc1
InChIInChI=1S/C26H34N4O3/c1-8-22(30-24(32)33-26(5,6)7)23(31)29-20-12-11-19(28-16-20)14-18-10-9-17(15-27)13-21(18)25(2,3)4/h9-13,16,22H,8,14H2,1-7H3,(H,29,31)(H,30,32)/t22-/m1/s1
InChIKeyBNBFCGBBKJQICR-JOCHJYFZSA-N
MW450.58 g/mol
LogP5.08
Rot. Bonds6

About tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 130468131) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID130468131
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Nametert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cc2ccc(C#N)cc2C(C)(C)C)nc1
InChIInChI=1S/C26H34N4O3/c1-8-22(30-24(32)33-26(5,6)7)23(31)29-20-12-11-19(28-16-20)14-18-10-9-17(15-27)13-21(18)25(2,3)4/h9-13,16,22H,8,14H2,1-7H3,(H,29,31)(H,30,32)/t22-/m1/s1
InChIKeyBNBFCGBBKJQICR-JOCHJYFZSA-N
XLogP5.08
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-[[6-(4-cyano-3-ethylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 71004465
tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156
methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134373211
[(2R)-1-[[2-(4-cyano-2-ethylphenoxy)pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 118914009
tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate
CID 170156000
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
CID 155748235
N-[2-(2-tert-butyl-4-cyanophenoxy)pyrimidin-5-yl]-2-ethyl-3,3-dimethylbutanamide
CID 123620842
tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate
CID 70975813
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
N-[6-(4-cyano-2-cyclopropylphenoxy)-3-pyridinyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide
CID 163916058
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate (CID 130468131) is tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cc2ccc(C#N)cc2C(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is BNBFCGBBKJQICR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-8-22(30-24(32)33-26(5,6)7)23(31)29-20-12-11-19(28-16-20)14-18-10-9-17(15-27)13-21(18)25(2,3)4/h9-13,16,22H,8,14H2,1-7H3,(H,29,31)(H,30,32)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 450.58 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[6-[(2-tert-butyl-4-cyanophenyl)methyl]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130468131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).