(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

C34H40N4O7 — CID 139402879

IUPAC(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
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C34H40N4O7/c1-7-27(24-11-9-8-10-12-24)36-32(42)38-29(31(40)41)26(30(38)39)18-23-17-21(2)35-28(19-23)37(33(43)45-34(3,4)5)20-22-13-15-25(44-6)16-14-22/h8-17,19,26-27,29H,7,18,20H2,1-6H3,(H,36,42)(H,40,41)/t26-,27-,29+/m1/s1
InChIKeySYXGABFAJUZEJC-QQJNOOCOSA-N
MW616.72 g/mol
LogP5.66
Rot. Bonds10

About (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

(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 (PubChem CID 139402879) has the molecular formula C34H40N4O7 and a molecular weight of 616.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139402879
Molecular FormulaC34H40N4O7
Molecular Weight616.72 g/mol
Exact Mass616.29
IUPAC Name(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
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C34H40N4O7/c1-7-27(24-11-9-8-10-12-24)36-32(42)38-29(31(40)41)26(30(38)39)18-23-17-21(2)35-28(19-23)37(33(43)45-34(3,4)5)20-22-13-15-25(44-6)16-14-22/h8-17,19,26-27,29H,7,18,20H2,1-6H3,(H,36,42)(H,40,41)/t26-,27-,29+/m1/s1
InChIKeySYXGABFAJUZEJC-QQJNOOCOSA-N
XLogP5.66
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 142386673
(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-[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-[[(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
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-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169140
3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1-phenylpropyl)azetidine-1,2-dicarboxamide
CID 142386660
(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide
CID 139403010
methyl 2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methylpyridine-4-carboxylate
CID 135153900
(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
(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-(1,3,4-thiadiazol-2-yl)azetidine-1,2-dicarboxamide
CID 139402996

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is SYXGABFAJUZEJC-QQJNOOCOSA-N. The full InChI is InChI=1S/C34H40N4O7/c1-7-27(24-11-9-8-10-12-24)36-32(42)38-29(31(40)41)26(30(38)39)18-23-17-21(2)35-28(19-23)37(33(43)45-34(3,4)5)20-22-13-15-25(44-6)16-14-22/h8-17,19,26-27,29H,7,18,20H2,1-6H3,(H,36,42)(H,40,41)/t26-,27-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 616.72 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 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]-6-methyl-4-pyridinyl]methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 139402879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).