2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate

C36H53N3O5 — CID 70076575

IUPAC2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
SMILESCCCCN(CCCC)CCOC(=O)c1ccc(O[C@@H]2N(C(=O)N[C@H](CCC)c3ccc(C)cc3)C(=O)C2(CC)CC)cc1
InChIInChI=1S/C36H53N3O5/c1-7-12-23-38(24-13-8-2)25-26-43-32(40)29-19-21-30(22-20-29)44-34-36(10-4,11-5)33(41)39(34)35(42)37-31(14-9-3)28-17-15-27(6)16-18-28/h15-22,31,34H,7-14,23-26H2,1-6H3,(H,37,42)/t31-,34+/m1/s1
InChIKeyJLXUOCFJZXRQCE-FJQKOURKSA-N
MW607.84 g/mol
LogP7.66
Rot. Bonds18

About 2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate

2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate (PubChem CID 70076575) has the molecular formula C36H53N3O5 and a molecular weight of 607.84 g/mol. Its IUPAC name is 2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate.

Molecular Properties

Compound Name2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
PubChem CID70076575
Molecular FormulaC36H53N3O5
Molecular Weight607.84 g/mol
Exact Mass607.40
IUPAC Name2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
SMILESCCCCN(CCCC)CCOC(=O)c1ccc(O[C@@H]2N(C(=O)N[C@H](CCC)c3ccc(C)cc3)C(=O)C2(CC)CC)cc1
InChIInChI=1S/C36H53N3O5/c1-7-12-23-38(24-13-8-2)25-26-43-32(40)29-19-21-30(22-20-29)44-34-36(10-4,11-5)33(41)39(34)35(42)37-31(14-9-3)28-17-15-27(6)16-18-28/h15-22,31,34H,7-14,23-26H2,1-6H3,(H,37,42)/t31-,34+/m1/s1
InChIKeyJLXUOCFJZXRQCE-FJQKOURKSA-N
XLogP7.66
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.84
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 70075920
(2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid
CID 70075675
(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 18391833
1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium
CID 22843336
(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
(2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 67912467
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-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 139673535
(2S)-3,3-diethyl-2-[2-[ethyl-[2-[ethyl(2-methoxyethyl)amino]ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 18655074
2-[2-[2-(diethylamino)ethyl-propylamino]-2-oxoethoxy]-3,3-diethyl-N-[1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 57203995
3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 70066692
(2S)-3,3-diethyl-2-[4-[(1S)-1-hydroxy-2-methoxyethyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)but-3-enyl]-4-oxoazetidine-1-carboxamide
CID 70070206

Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
The IUPAC name of 2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate (CID 70076575) is 2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate.
What is the SMILES notation for 2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
The canonical SMILES for 2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate is CCCCN(CCCC)CCOC(=O)c1ccc(O[C@@H]2N(C(=O)N[C@H](CCC)c3ccc(C)cc3)C(=O)C2(CC)CC)cc1.
What is the InChIKey of 2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
The InChIKey is JLXUOCFJZXRQCE-FJQKOURKSA-N. The full InChI is InChI=1S/C36H53N3O5/c1-7-12-23-38(24-13-8-2)25-26-43-32(40)29-19-21-30(22-20-29)44-34-36(10-4,11-5)33(41)39(34)35(42)37-31(14-9-3)28-17-15-27(6)16-18-28/h15-22,31,34H,7-14,23-26H2,1-6H3,(H,37,42)/t31-,34+/m1/s1.
What are the key properties of 2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate has a molecular weight of 607.84 g/mol, XLogP of 7.66, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate is sourced from PubChem (CID 70076575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).