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

C42H46N2O6 — CID 18663934

IUPAC(1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(Cc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C42H46N2O6/c1-3-23-43(27-33-19-15-31(16-20-33)25-29-11-7-5-8-12-29)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(24-4-2)28-34-21-17-32(18-22-34)26-30-13-9-6-10-14-30/h5-22,35-38H,3-4,23-28H2,1-2H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m1/s1
InChIKeyKZCSDHCVIQNMNH-SIMZDOAPSA-N
MW674.84 g/mol
LogP6.69
Rot. Bonds16

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

(1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 18663934) has the molecular formula C42H46N2O6 and a molecular weight of 674.84 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID18663934
Molecular FormulaC42H46N2O6
Molecular Weight674.84 g/mol
Exact Mass674.34
IUPAC Name(1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(Cc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C42H46N2O6/c1-3-23-43(27-33-19-15-31(16-20-33)25-29-11-7-5-8-12-29)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(24-4-2)28-34-21-17-32(18-22-34)26-30-13-9-6-10-14-30/h5-22,35-38H,3-4,23-28H2,1-2H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m1/s1
InChIKeyKZCSDHCVIQNMNH-SIMZDOAPSA-N
XLogP6.69
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67818456
2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048219
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069362
2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048183
2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048208
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-(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 18663934) is (1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is CCCN(Cc1ccc(Cc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of (1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is KZCSDHCVIQNMNH-SIMZDOAPSA-N. The full InChI is InChI=1S/C42H46N2O6/c1-3-23-43(27-33-19-15-31(16-20-33)25-29-11-7-5-8-12-29)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(24-4-2)28-34-21-17-32(18-22-34)26-30-13-9-6-10-14-30/h5-22,35-38H,3-4,23-28H2,1-2H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 674.84 g/mol, XLogP of 6.69, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 18663934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).