[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate

C40H48N4O7 — CID 139673535

IUPAC[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 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)OCC(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)cc1)c1ccc(C)cc1
InChIInChI=1S/C40H48N4O7/c1-5-12-32(29-18-16-27(4)17-19-29)42-39(49)44-37(48)40(6-2,7-3)38(44)51-31-22-20-30(21-23-31)36(47)50-26-34(45)43-24-11-15-33(43)35(46)41-25-28-13-9-8-10-14-28/h8-10,13-14,16-23,32-33,38H,5-7,11-12,15,24-26H2,1-4H3,(H,41,46)(H,42,49)/t32?,33-,38?/m0/s1
InChIKeyVOSPEVSXOBBMHD-KVKYKHDPSA-N
MW696.85 g/mol
LogP6.06
Rot. Bonds14

About [2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate

[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate (PubChem CID 139673535) has the molecular formula C40H48N4O7 and a molecular weight of 696.85 g/mol. Its IUPAC name is [2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
PubChem CID139673535
Molecular FormulaC40H48N4O7
Molecular Weight696.85 g/mol
Exact Mass696.35
IUPAC Name[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 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)OCC(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)cc1)c1ccc(C)cc1
InChIInChI=1S/C40H48N4O7/c1-5-12-32(29-18-16-27(4)17-19-29)42-39(49)44-37(48)40(6-2,7-3)38(44)51-31-22-20-30(21-23-31)36(47)50-26-34(45)43-24-11-15-33(43)35(46)41-25-28-13-9-8-10-14-28/h8-10,13-14,16-23,32-33,38H,5-7,11-12,15,24-26H2,1-4H3,(H,41,46)(H,42,49)/t32?,33-,38?/m0/s1
InChIKeyVOSPEVSXOBBMHD-KVKYKHDPSA-N
XLogP6.06
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
The IUPAC name of [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) is [2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate.
What is the SMILES notation for [2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
The canonical SMILES for [2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 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)OCC(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)cc1)c1ccc(C)cc1.
What is the InChIKey of [2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
The InChIKey is VOSPEVSXOBBMHD-KVKYKHDPSA-N. The full InChI is InChI=1S/C40H48N4O7/c1-5-12-32(29-18-16-27(4)17-19-29)42-39(49)44-37(48)40(6-2,7-3)38(44)51-31-22-20-30(21-23-31)36(47)50-26-34(45)43-24-11-15-33(43)35(46)41-25-28-13-9-8-10-14-28/h8-10,13-14,16-23,32-33,38H,5-7,11-12,15,24-26H2,1-4H3,(H,41,46)(H,42,49)/t32?,33-,38?/m0/s1.
What are the key properties of [2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate?
[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate has a molecular weight of 696.85 g/mol, XLogP of 6.06, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate is sourced from PubChem (CID 139673535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).