2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate

C34H49N3O5 — CID 70075920

IUPAC2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
SMILESCCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C34H49N3O5/c1-9-12-29(26-15-13-25(8)14-16-26)35-33(40)37-31(39)34(10-2,11-3)32(37)42-28-19-17-27(18-20-28)30(38)41-22-21-36(23(4)5)24(6)7/h13-20,23-24,29,32H,9-12,21-22H2,1-8H3,(H,35,40)
InChIKeyAXSULQXDAQLGAW-UHFFFAOYSA-N
MW579.78 g/mol
LogP6.88
Rot. Bonds14

About 2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate

2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate (PubChem CID 70075920) has the molecular formula C34H49N3O5 and a molecular weight of 579.78 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
PubChem CID70075920
Molecular FormulaC34H49N3O5
Molecular Weight579.78 g/mol
Exact Mass579.37
IUPAC Name2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
SMILESCCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C34H49N3O5/c1-9-12-29(26-15-13-25(8)14-16-26)35-33(40)37-31(39)34(10-2,11-3)32(37)42-28-19-17-27(18-20-28)30(38)41-22-21-36(23(4)5)24(6)7/h13-20,23-24,29,32H,9-12,21-22H2,1-8H3,(H,35,40)
InChIKeyAXSULQXDAQLGAW-UHFFFAOYSA-N
XLogP6.88
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 70076575
(2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid
CID 70075675
(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
1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium
CID 22843336
(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 18391833
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
(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
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
N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
CID 18767415

Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
The IUPAC name of 2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate (CID 70075920) is 2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate is CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1)c1ccc(C)cc1.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
The InChIKey is AXSULQXDAQLGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O5/c1-9-12-29(26-15-13-25(8)14-16-26)35-33(40)37-31(39)34(10-2,11-3)32(37)42-28-19-17-27(18-20-28)30(38)41-22-21-36(23(4)5)24(6)7/h13-20,23-24,29,32H,9-12,21-22H2,1-8H3,(H,35,40).
What are the key properties of 2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate has a molecular weight of 579.78 g/mol, XLogP of 6.88, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate is sourced from PubChem (CID 70075920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).