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

C38H43N5O6 — CID 142386729

IUPACtert-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
SMILESCCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C38H43N5O6/c1-7-39-34(44)33-31(35(45)43(33)36(46)41-24(2)29-14-10-12-27-11-8-9-13-30(27)29)21-26-19-20-40-32(22-26)42(37(47)49-38(3,4)5)23-25-15-17-28(48-6)18-16-25/h8-20,22,24,31,33H,7,21,23H2,1-6H3,(H,39,44)(H,41,46)/t24-,31-,33+/m1/s1
InChIKeyXVRLGXSWDBWWSG-UHJVPFRRSA-N
MW665.79 g/mol
LogP6.16
Rot. Bonds10

About 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

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 (PubChem CID 142386729) has the molecular formula C38H43N5O6 and a molecular weight of 665.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142386729
Molecular FormulaC38H43N5O6
Molecular Weight665.79 g/mol
Exact Mass665.32
IUPAC Nametert-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
SMILESCCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C38H43N5O6/c1-7-39-34(44)33-31(35(45)43(33)36(46)41-24(2)29-14-10-12-27-11-8-9-13-30(27)29)21-26-19-20-40-32(22-26)42(37(47)49-38(3,4)5)23-25-15-17-28(48-6)18-16-25/h8-20,22,24,31,33H,7,21,23H2,1-6H3,(H,39,44)(H,41,46)/t24-,31-,33+/m1/s1
InChIKeyXVRLGXSWDBWWSG-UHJVPFRRSA-N
XLogP6.16
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
CID 135169126
(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
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
CID 126555464
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
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
CID 139548809
(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid
CID 139402879
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 91167581
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
(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,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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is XVRLGXSWDBWWSG-UHJVPFRRSA-N. The full InChI is InChI=1S/C38H43N5O6/c1-7-39-34(44)33-31(35(45)43(33)36(46)41-24(2)29-14-10-12-27-11-8-9-13-30(27)29)21-26-19-20-40-32(22-26)42(37(47)49-38(3,4)5)23-25-15-17-28(48-6)18-16-25/h8-20,22,24,31,33H,7,21,23H2,1-6H3,(H,39,44)(H,41,46)/t24-,31-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 665.79 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142386729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).