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

C46H48N4O7 — CID 139549072

IUPACbenzyl (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
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc6ccccc6c5)C4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1
InChIInChI=1S/C46H48N4O7/c1-46(2,3)57-45(54)49(28-31-16-20-38(55-4)21-17-31)40-26-33(22-23-47-40)25-39-41(43(52)56-30-32-11-6-5-7-12-32)50(42(39)51)44(53)48-24-10-15-37(29-48)36-19-18-34-13-8-9-14-35(34)27-36/h5-9,11-14,16-23,26-27,37,39,41H,10,15,24-25,28-30H2,1-4H3/t37?,39-,41+/m1/s1
InChIKeyHAIWUTFBJRKHGJ-XSUGVGSCSA-N
MW768.91 g/mol
LogP8.30
Rot. Bonds10

About 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

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 (PubChem CID 139549072) has the molecular formula C46H48N4O7 and a molecular weight of 768.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID139549072
Molecular FormulaC46H48N4O7
Molecular Weight768.91 g/mol
Exact Mass768.35
IUPAC Namebenzyl (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
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc6ccccc6c5)C4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1
InChIInChI=1S/C46H48N4O7/c1-46(2,3)57-45(54)49(28-31-16-20-38(55-4)21-17-31)40-26-33(22-23-47-40)25-39-41(43(52)56-30-32-11-6-5-7-12-32)50(42(39)51)44(53)48-24-10-15-37(29-48)36-19-18-34-13-8-9-14-35(34)27-36/h5-9,11-14,16-23,26-27,37,39,41H,10,15,24-25,28-30H2,1-4H3/t37?,39-,41+/m1/s1
InChIKeyHAIWUTFBJRKHGJ-XSUGVGSCSA-N
XLogP8.30
TPSA118.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate
CID 139549080
benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylate
CID 155788276
(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-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 139548875
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-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(methylcarbamoyl)-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
CID 155788311
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
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
(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-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;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;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine
CID 158707639
benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(4-phenoxyphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate;1-bromo-4-phenoxybenzene;tert-butyl 5-(4-phenoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-(4-phenoxyphenyl)piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(4-phenoxyphenyl)piperidine-1-carbonyl]azetidine-2-carboxylic acid;3-(4-phenoxyphenyl)piperidine;3-(4-phenoxyphenyl)piperidine-1-carbonyl chloride
CID 157491053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc6ccccc6c5)C4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1.
What is the InChIKey of 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?
The InChIKey is HAIWUTFBJRKHGJ-XSUGVGSCSA-N. The full InChI is InChI=1S/C46H48N4O7/c1-46(2,3)57-45(54)49(28-31-16-20-38(55-4)21-17-31)40-26-33(22-23-47-40)25-39-41(43(52)56-30-32-11-6-5-7-12-32)50(42(39)51)44(53)48-24-10-15-37(29-48)36-19-18-34-13-8-9-14-35(34)27-36/h5-9,11-14,16-23,26-27,37,39,41H,10,15,24-25,28-30H2,1-4H3/t37?,39-,41+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 768.91 g/mol, XLogP of 8.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139549072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).