(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

C39H42N4O7 — CID 155788269

IUPAC(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
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc6ccccc6c5)C4)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C39H42N4O7/c1-39(2,3)50-38(48)42(23-25-11-15-31(49-4)16-12-25)33-21-26(17-18-40-33)20-32-34(36(45)46)43(35(32)44)37(47)41-19-7-10-30(24-41)29-14-13-27-8-5-6-9-28(27)22-29/h5-6,8-9,11-18,21-22,30,32,34H,7,10,19-20,23-24H2,1-4H3,(H,45,46)/t30?,32-,34+/m1/s1
InChIKeyIACDWCUEZDISKS-CAECTFMFSA-N
MW678.79 g/mol
LogP6.64
Rot. Bonds8

About (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

(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 (PubChem CID 155788269) has the molecular formula C39H42N4O7 and a molecular weight of 678.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155788269
Molecular FormulaC39H42N4O7
Molecular Weight678.79 g/mol
Exact Mass678.31
IUPAC Name(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
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc6ccccc6c5)C4)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C39H42N4O7/c1-39(2,3)50-38(48)42(23-25-11-15-31(49-4)16-12-25)33-21-26(17-18-40-33)20-32-34(36(45)46)43(35(32)44)37(47)41-19-7-10-30(24-41)29-14-13-27-8-5-6-9-28(27)22-29/h5-6,8-9,11-18,21-22,30,32,34H,7,10,19-20,23-24H2,1-4H3,(H,45,46)/t30?,32-,34+/m1/s1
InChIKeyIACDWCUEZDISKS-CAECTFMFSA-N
XLogP6.64
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

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
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
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-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-(2-phenylpyrrolidine-1-carbonyl)azetidine-2-carboxylate
CID 139549037
(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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)O)ccn2)cc1.
What is the InChIKey of (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?
The InChIKey is IACDWCUEZDISKS-CAECTFMFSA-N. The full InChI is InChI=1S/C39H42N4O7/c1-39(2,3)50-38(48)42(23-25-11-15-31(49-4)16-12-25)33-21-26(17-18-40-33)20-32-34(36(45)46)43(35(32)44)37(47)41-19-7-10-30(24-41)29-14-13-27-8-5-6-9-28(27)22-29/h5-6,8-9,11-18,21-22,30,32,34H,7,10,19-20,23-24H2,1-4H3,(H,45,46)/t30?,32-,34+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 678.79 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155788269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).