tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

C23H26N4O4 — CID 118300612

IUPACtert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CC3C(=O)N[C@@H]3C#N)ccn2)cc1
InChIInChI=1S/C23H26N4O4/c1-23(2,3)31-22(29)27(14-15-5-7-17(30-4)8-6-15)20-12-16(9-10-25-20)11-18-19(13-24)26-21(18)28/h5-10,12,18-19H,11,14H2,1-4H3,(H,26,28)/t18?,19-/m1/s1
InChIKeyZWOZOZQQLLDRPH-MUMRKEEXSA-N
MW422.49 g/mol
LogP3.21
Rot. Bonds6

About tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 118300612) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID118300612
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nametert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CC3C(=O)N[C@@H]3C#N)ccn2)cc1
InChIInChI=1S/C23H26N4O4/c1-23(2,3)31-22(29)27(14-15-5-7-17(30-4)8-6-15)20-12-16(9-10-25-20)11-18-19(13-24)26-21(18)28/h5-10,12,18-19H,11,14H2,1-4H3,(H,26,28)/t18?,19-/m1/s1
InChIKeyZWOZOZQQLLDRPH-MUMRKEEXSA-N
XLogP3.21
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[(3R)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 118300382
(4-methoxyphenyl)methyl (2S)-1-[(3S)-3-cyclohexylbutanoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
CID 163687938
(2S,3S)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 135153952
benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
CID 174178712
tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 139548875
(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-(3-naphthalen-2-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
CID 155788269
benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(2-phenylpyrrolidine-1-carbonyl)azetidine-2-carboxylate
CID 139549037
tert-butyl N-[4-[[(2S,3R)-1-[[(R)-cyclopropyl(phenyl)methyl]carbamoyl]-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169221
benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-(3-naphthalen-2-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 139549072
tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 139548887
tert-butyl N-[4-[[(2S,3R)-2-(ethylcarbamoyl)-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 142386729
tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 149235229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 118300612) is tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CC3C(=O)N[C@@H]3C#N)ccn2)cc1.
What is the InChIKey of tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is ZWOZOZQQLLDRPH-MUMRKEEXSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-23(2,3)31-22(29)27(14-15-5-7-17(30-4)8-6-15)20-12-16(9-10-25-20)11-18-19(13-24)26-21(18)28/h5-10,12,18-19H,11,14H2,1-4H3,(H,26,28)/t18?,19-/m1/s1.
What are the key properties of tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 422.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 118300612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).