benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate

C36H52N4O6 — CID 139679060

IUPACbenzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate
SMILESCCC[C@@H](NC(=O)CN1C(=O)C(CC)(CC)[C@@H]1OCC(=O)N(CC)CCNCCC(=O)OCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C36H52N4O6/c1-6-13-30(29-18-16-27(5)17-19-29)38-31(41)24-40-34(44)36(7-2,8-3)35(40)46-26-32(42)39(9-4)23-22-37-21-20-33(43)45-25-28-14-11-10-12-15-28/h10-12,14-19,30,35,37H,6-9,13,20-26H2,1-5H3,(H,38,41)/t30-,35+/m1/s1
InChIKeyBSXNWZWUOCQOFD-BIMVPBQRSA-N
MW636.83 g/mol
LogP4.52
Rot. Bonds20

About benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate

benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate (PubChem CID 139679060) has the molecular formula C36H52N4O6 and a molecular weight of 636.83 g/mol. Its IUPAC name is benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate
PubChem CID139679060
Molecular FormulaC36H52N4O6
Molecular Weight636.83 g/mol
Exact Mass636.39
IUPAC Namebenzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate
SMILESCCC[C@@H](NC(=O)CN1C(=O)C(CC)(CC)[C@@H]1OCC(=O)N(CC)CCNCCC(=O)OCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C36H52N4O6/c1-6-13-30(29-18-16-27(5)17-19-29)38-31(41)24-40-34(44)36(7-2,8-3)35(40)46-26-32(42)39(9-4)23-22-37-21-20-33(43)45-25-28-14-11-10-12-15-28/h10-12,14-19,30,35,37H,6-9,13,20-26H2,1-5H3,(H,38,41)/t30-,35+/m1/s1
InChIKeyBSXNWZWUOCQOFD-BIMVPBQRSA-N
XLogP4.52
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.83
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 18655087
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
2-[2-[2-[(2-amino-2-oxoethyl)-ethylamino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 18965087
(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
(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
benzyl 2-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyacetate
CID 139747714
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
benzyl 3-[2-[ethyl(2-methoxyethyl)amino]ethylamino]propanoate
CID 57301995
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate?
The IUPAC name of benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate (CID 139679060) is benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate.
What is the SMILES notation for benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate?
The canonical SMILES for benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate is CCC[C@@H](NC(=O)CN1C(=O)C(CC)(CC)[C@@H]1OCC(=O)N(CC)CCNCCC(=O)OCc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate?
The InChIKey is BSXNWZWUOCQOFD-BIMVPBQRSA-N. The full InChI is InChI=1S/C36H52N4O6/c1-6-13-30(29-18-16-27(5)17-19-29)38-31(41)24-40-34(44)36(7-2,8-3)35(40)46-26-32(42)39(9-4)23-22-37-21-20-33(43)45-25-28-14-11-10-12-15-28/h10-12,14-19,30,35,37H,6-9,13,20-26H2,1-5H3,(H,38,41)/t30-,35+/m1/s1.
What are the key properties of benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate?
benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate has a molecular weight of 636.83 g/mol, XLogP of 4.52, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[[2-[(2S)-3,3-diethyl-1-[2-[[(1R)-1-(4-methylphenyl)butyl]amino]-2-oxoethyl]-4-oxoazetidin-2-yl]oxyacetyl]-ethylamino]ethylamino]propanoate is sourced from PubChem (CID 139679060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).