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

C41H44N4O7 — CID 139549037

IUPACbenzyl (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
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC4c4ccccc4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1
InChIInChI=1S/C41H44N4O7/c1-41(2,3)52-40(49)44(26-28-17-19-32(50-4)20-18-28)35-25-30(21-22-42-35)24-33-36(38(47)51-27-29-12-7-5-8-13-29)45(37(33)46)39(48)43-23-11-16-34(43)31-14-9-6-10-15-31/h5-10,12-15,17-22,25,33-34,36H,11,16,23-24,26-27H2,1-4H3/t33-,34?,36+/m1/s1
InChIKeyASVVSKSRMYAXIB-SGPJZFBUSA-N
MW704.82 g/mol
LogP7.10
Rot. Bonds10

About 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

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 (PubChem CID 139549037) has the molecular formula C41H44N4O7 and a molecular weight of 704.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID139549037
Molecular FormulaC41H44N4O7
Molecular Weight704.82 g/mol
Exact Mass704.32
IUPAC Namebenzyl (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
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC4c4ccccc4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1
InChIInChI=1S/C41H44N4O7/c1-41(2,3)52-40(49)44(26-28-17-19-32(50-4)20-18-28)35-25-30(21-22-42-35)24-33-36(38(47)51-27-29-12-7-5-8-13-29)45(37(33)46)39(48)43-23-11-16-34(43)31-14-9-6-10-15-31/h5-10,12-15,17-22,25,33-34,36H,11,16,23-24,26-27H2,1-4H3/t33-,34?,36+/m1/s1
InChIKeyASVVSKSRMYAXIB-SGPJZFBUSA-N
XLogP7.10
TPSA118.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.82
LogP ≤ 57.10
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]-4-oxo-1-(2-phenylpyrrolidine-1-carbonyl)azetidine-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]-1-(3-naphthalen-2-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 139549072
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
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-[(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-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
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)-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-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
(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
(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

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]-4-oxo-1-(2-phenylpyrrolidine-1-carbonyl)azetidine-2-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC4c4ccccc4)[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]-4-oxo-1-(2-phenylpyrrolidine-1-carbonyl)azetidine-2-carboxylate?
The InChIKey is ASVVSKSRMYAXIB-SGPJZFBUSA-N. The full InChI is InChI=1S/C41H44N4O7/c1-41(2,3)52-40(49)44(26-28-17-19-32(50-4)20-18-28)35-25-30(21-22-42-35)24-33-36(38(47)51-27-29-12-7-5-8-13-29)45(37(33)46)39(48)43-23-11-16-34(43)31-14-9-6-10-15-31/h5-10,12-15,17-22,25,33-34,36H,11,16,23-24,26-27H2,1-4H3/t33-,34?,36+/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]-4-oxo-1-(2-phenylpyrrolidine-1-carbonyl)azetidine-2-carboxylate?
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 has a molecular weight of 704.82 g/mol, XLogP of 7.10, 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]-4-oxo-1-(2-phenylpyrrolidine-1-carbonyl)azetidine-2-carboxylate is sourced from PubChem (CID 139549037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).