(1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate

C36H42N2O7 — CID 57322201

IUPAC(1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
SMILESCCC[C@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)OC(C)C(=O)OCc2ccccc2)cc1)c1ccc(C)cc1
InChIInChI=1S/C36H42N2O7/c1-6-12-30(27-17-15-24(4)16-18-27)37-35(42)38-33(41)36(7-2,8-3)34(38)45-29-21-19-28(20-22-29)32(40)44-25(5)31(39)43-23-26-13-10-9-11-14-26/h9-11,13-22,25,30,34H,6-8,12,23H2,1-5H3,(H,37,42)/t25?,30-,34-/m0/s1
InChIKeyZOROLKQQVJHSAB-LXXVXCBKSA-N
MW614.74 g/mol
LogP6.89
Rot. Bonds13

About (1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate

(1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate (PubChem CID 57322201) has the molecular formula C36H42N2O7 and a molecular weight of 614.74 g/mol. Its IUPAC name is (1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
PubChem CID57322201
Molecular FormulaC36H42N2O7
Molecular Weight614.74 g/mol
Exact Mass614.30
IUPAC Name(1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
SMILESCCC[C@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)OC(C)C(=O)OCc2ccccc2)cc1)c1ccc(C)cc1
InChIInChI=1S/C36H42N2O7/c1-6-12-30(27-17-15-24(4)16-18-27)37-35(42)38-33(41)36(7-2,8-3)34(38)45-29-21-19-28(20-22-29)32(40)44-25(5)31(39)43-23-26-13-10-9-11-14-26/h9-11,13-22,25,30,34H,6-8,12,23H2,1-5H3,(H,37,42)/t25?,30-,34-/m0/s1
InChIKeyZOROLKQQVJHSAB-LXXVXCBKSA-N
XLogP6.89
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid
CID 70075675
2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 70075920
1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium
CID 22843336
2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 70076575
[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 139673535
4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid
CID 18652818
(2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 67912467
(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 18391833
4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid
CID 57077287
2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 70067672
N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
CID 18767415
2-[2-[2-(diethylamino)ethyl-propylamino]-2-oxoethoxy]-3,3-diethyl-N-[1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 57203995

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
The IUPAC name of (1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate (CID 57322201) is (1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate.
What is the SMILES notation for (1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
The canonical SMILES for (1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate is CCC[C@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)OC(C)C(=O)OCc2ccccc2)cc1)c1ccc(C)cc1.
What is the InChIKey of (1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
The InChIKey is ZOROLKQQVJHSAB-LXXVXCBKSA-N. The full InChI is InChI=1S/C36H42N2O7/c1-6-12-30(27-17-15-24(4)16-18-27)37-35(42)38-33(41)36(7-2,8-3)34(38)45-29-21-19-28(20-22-29)32(40)44-25(5)31(39)43-23-26-13-10-9-11-14-26/h9-11,13-22,25,30,34H,6-8,12,23H2,1-5H3,(H,37,42)/t25?,30-,34-/m0/s1.
What are the key properties of (1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
(1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate has a molecular weight of 614.74 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate is sourced from PubChem (CID 57322201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).