2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid

C40H44N4O6 — CID 19048219

IUPAC2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid
SMILESCCCN(Cc1ccc(Nc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(C(=O)N(CCC)Cc2ccc(Nc3ccccc3)cc2)C1C(=O)O
InChIInChI=1S/C40H44N4O6/c1-3-23-43(25-27-15-19-31(20-16-27)41-29-11-7-5-8-12-29)37(45)33-35(39(47)48)34(36(33)40(49)50)38(46)44(24-4-2)26-28-17-21-32(22-18-28)42-30-13-9-6-10-14-30/h5-22,33-36,41-42H,3-4,23-26H2,1-2H3,(H,47,48)(H,49,50)
InChIKeyLWPVMRSFPXQTAJ-UHFFFAOYSA-N
MW676.81 g/mol
LogP7.00
Rot. Bonds16

About 2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid

2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid (PubChem CID 19048219) has the molecular formula C40H44N4O6 and a molecular weight of 676.81 g/mol. Its IUPAC name is 2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid
PubChem CID19048219
Molecular FormulaC40H44N4O6
Molecular Weight676.81 g/mol
Exact Mass676.33
IUPAC Name2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid
SMILESCCCN(Cc1ccc(Nc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(C(=O)N(CCC)Cc2ccc(Nc3ccccc3)cc2)C1C(=O)O
InChIInChI=1S/C40H44N4O6/c1-3-23-43(25-27-15-19-31(20-16-27)41-29-11-7-5-8-12-29)37(45)33-35(39(47)48)34(36(33)40(49)50)38(46)44(24-4-2)26-28-17-21-32(22-18-28)42-30-13-9-6-10-14-30/h5-22,33-36,41-42H,3-4,23-26H2,1-2H3,(H,47,48)(H,49,50)
InChIKeyLWPVMRSFPXQTAJ-UHFFFAOYSA-N
XLogP7.00
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663934
trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67818456
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
(3-anilinophenyl)methyl-propylcarbamic acid
CID 67551661
3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069362
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
2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048183
(1S,2S,3S,4S)-2-(3-methylbutoxycarbonyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18663968
2-(2-methylpropanoyloxymethoxycarbonyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069446

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid (CID 19048219) is 2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid is CCCN(Cc1ccc(Nc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(C(=O)N(CCC)Cc2ccc(Nc3ccccc3)cc2)C1C(=O)O.
What is the InChIKey of 2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid?
The InChIKey is LWPVMRSFPXQTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O6/c1-3-23-43(25-27-15-19-31(20-16-27)41-29-11-7-5-8-12-29)37(45)33-35(39(47)48)34(36(33)40(49)50)38(46)44(24-4-2)26-28-17-21-32(22-18-28)42-30-13-9-6-10-14-30/h5-22,33-36,41-42H,3-4,23-26H2,1-2H3,(H,47,48)(H,49,50).
What are the key properties of 2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid?
2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid has a molecular weight of 676.81 g/mol, XLogP of 7.00, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 19048219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).