2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid

C41H44N2O8 — CID 19069304

IUPAC2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(CC(=O)O)C(C(=O)O)C1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C41H44N2O8/c1-3-23-42(26-28-15-19-32(20-16-28)50-30-11-7-5-8-12-30)39(46)36-34(25-35(44)45)37(41(48)49)38(36)40(47)43(24-4-2)27-29-17-21-33(22-18-29)51-31-13-9-6-10-14-31/h5-22,34,36-38H,3-4,23-27H2,1-2H3,(H,44,45)(H,48,49)
InChIKeyIFVRPSYZOHVDQZ-UHFFFAOYSA-N
MW692.81 g/mol
LogP7.49
Rot. Bonds17

About 2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid

2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 19069304) has the molecular formula C41H44N2O8 and a molecular weight of 692.81 g/mol. Its IUPAC name is 2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID19069304
Molecular FormulaC41H44N2O8
Molecular Weight692.81 g/mol
Exact Mass692.31
IUPAC Name2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(CC(=O)O)C(C(=O)O)C1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C41H44N2O8/c1-3-23-42(26-28-15-19-32(20-16-28)50-30-11-7-5-8-12-30)39(46)36-34(25-35(44)45)37(41(48)49)38(36)40(47)43(24-4-2)27-29-17-21-33(22-18-29)51-31-13-9-6-10-14-31/h5-22,34,36-38H,3-4,23-27H2,1-2H3,(H,44,45)(H,48,49)
InChIKeyIFVRPSYZOHVDQZ-UHFFFAOYSA-N
XLogP7.49
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664040
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
CID 18663989
(1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664038
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67602166
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[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663934
(1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide
CID 67601479

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (CID 19069304) is 2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(CC(=O)O)C(C(=O)O)C1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is IFVRPSYZOHVDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N2O8/c1-3-23-42(26-28-15-19-32(20-16-28)50-30-11-7-5-8-12-30)39(46)36-34(25-35(44)45)37(41(48)49)38(36)40(47)43(24-4-2)27-29-17-21-33(22-18-29)51-31-13-9-6-10-14-31/h5-22,34,36-38H,3-4,23-27H2,1-2H3,(H,44,45)(H,48,49).
What are the key properties of 2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 692.81 g/mol, XLogP of 7.49, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 19069304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).