3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

C44H42N2O8 — CID 19069178

IUPAC3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(Cc1ccccc1)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C44H42N2O8/c1-2-26-45(27-31-18-22-35(23-19-31)53-33-14-8-4-9-15-33)41(47)37-38(40(44(51)52)39(37)43(49)50)42(48)46(28-30-12-6-3-7-13-30)29-32-20-24-36(25-21-32)54-34-16-10-5-11-17-34/h3-25,37-40H,2,26-29H2,1H3,(H,49,50)(H,51,52)
InChIKeyWZZUJPMLUSDLMG-UHFFFAOYSA-N
MW726.83 g/mol
LogP7.89
Rot. Bonds16

About 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 19069178) has the molecular formula C44H42N2O8 and a molecular weight of 726.83 g/mol. Its IUPAC name is 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID19069178
Molecular FormulaC44H42N2O8
Molecular Weight726.83 g/mol
Exact Mass726.29
IUPAC Name3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(Cc1ccccc1)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C44H42N2O8/c1-2-26-45(27-31-18-22-35(23-19-31)53-33-14-8-4-9-15-33)41(47)37-38(40(44(51)52)39(37)43(49)50)42(48)46(28-30-12-6-3-7-13-30)29-32-20-24-36(25-21-32)54-34-16-10-5-11-17-34/h3-25,37-40H,2,26-29H2,1H3,(H,49,50)(H,51,52)
InChIKeyWZZUJPMLUSDLMG-UHFFFAOYSA-N
XLogP7.89
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069304
(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67602166
(1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664038
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
(1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663934
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664040
2-(2-methylpropanoyloxymethoxycarbonyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069446
(1S,2S,3S,4S)-2-(3-methylbutoxycarbonyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18663968
(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663890
(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
CID 18663989

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 19069178) is 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(Cc1ccccc1)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is WZZUJPMLUSDLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2O8/c1-2-26-45(27-31-18-22-35(23-19-31)53-33-14-8-4-9-15-33)41(47)37-38(40(44(51)52)39(37)43(49)50)42(48)46(28-30-12-6-3-7-13-30)29-32-20-24-36(25-21-32)54-34-16-10-5-11-17-34/h3-25,37-40H,2,26-29H2,1H3,(H,49,50)(H,51,52).
What are the key properties of 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 726.83 g/mol, XLogP of 7.89, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 19069178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).