2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid

C46H50N2O6 — CID 22872918

IUPAC2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
SMILESC[C@H](C/C=C/c1ccccc1)CN(Cc1ccccc1)C(=O)C1C(C(=O)O)C(C(=O)N(Cc2ccccc2)C[C@H](C)C/C=C/c2ccccc2)C1C(=O)O
InChIInChI=1S/C46H50N2O6/c1-33(17-15-27-35-19-7-3-8-20-35)29-47(31-37-23-11-5-12-24-37)43(49)39-41(45(51)52)40(42(39)46(53)54)44(50)48(32-38-25-13-6-14-26-38)30-34(2)18-16-28-36-21-9-4-10-22-36/h3-16,19-28,33-34,39-42H,17-18,29-32H2,1-2H3,(H,51,52)(H,53,54)/b27-15+,28-16+/t33-,34-,39?,40?,41?,42?/m1/s1
InChIKeyVVKVTHOAKYXSOE-ZFCOOUPGSA-N
MW726.91 g/mol
LogP8.17
Rot. Bonds18

About 2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid

2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid (PubChem CID 22872918) has the molecular formula C46H50N2O6 and a molecular weight of 726.91 g/mol. Its IUPAC name is 2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
PubChem CID22872918
Molecular FormulaC46H50N2O6
Molecular Weight726.91 g/mol
Exact Mass726.37
IUPAC Name2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
SMILESC[C@H](C/C=C/c1ccccc1)CN(Cc1ccccc1)C(=O)C1C(C(=O)O)C(C(=O)N(Cc2ccccc2)C[C@H](C)C/C=C/c2ccccc2)C1C(=O)O
InChIInChI=1S/C46H50N2O6/c1-33(17-15-27-35-19-7-3-8-20-35)29-47(31-37-23-11-5-12-24-37)43(49)39-41(45(51)52)40(42(39)46(53)54)44(50)48(32-38-25-13-6-14-26-38)30-34(2)18-16-28-36-21-9-4-10-22-36/h3-16,19-28,33-34,39-42H,17-18,29-32H2,1-2H3,(H,51,52)(H,53,54)/b27-15+,28-16+/t33-,34-,39?,40?,41?,42?/m1/s1
InChIKeyVVKVTHOAKYXSOE-ZFCOOUPGSA-N
XLogP8.17
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.91
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048208
(1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663934
3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4162976
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
N,N-dibenzyl-N',N'-bis(2-methylpropyl)oxamide
CID 108523671
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
(E,2S)-N,N-dibenzyl-2-hydroxy-4-phenylbut-3-enamide
CID 138982111
N-benzyl-2-methyl-N-[(2S)-2-methylbutyl]butanamide
CID 166510435
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806225
trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67818456
(E)-N-benzyl-4-phenyl-N-prop-2-enylbut-3-enamide
CID 66486277

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid (CID 22872918) is 2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid is C[C@H](C/C=C/c1ccccc1)CN(Cc1ccccc1)C(=O)C1C(C(=O)O)C(C(=O)N(Cc2ccccc2)C[C@H](C)C/C=C/c2ccccc2)C1C(=O)O.
What is the InChIKey of 2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The InChIKey is VVKVTHOAKYXSOE-ZFCOOUPGSA-N. The full InChI is InChI=1S/C46H50N2O6/c1-33(17-15-27-35-19-7-3-8-20-35)29-47(31-37-23-11-5-12-24-37)43(49)39-41(45(51)52)40(42(39)46(53)54)44(50)48(32-38-25-13-6-14-26-38)30-34(2)18-16-28-36-21-9-4-10-22-36/h3-16,19-28,33-34,39-42H,17-18,29-32H2,1-2H3,(H,51,52)(H,53,54)/b27-15+,28-16+/t33-,34-,39?,40?,41?,42?/m1/s1.
What are the key properties of 2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid has a molecular weight of 726.91 g/mol, XLogP of 8.17, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 22872918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).