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

C40H42N2O8 — CID 67770831

IUPAC3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1(C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)CC(C(=O)O)C1C(=O)O
InChIInChI=1S/C40H42N2O8/c1-3-23-41(26-28-15-19-32(20-16-28)49-30-11-7-5-8-12-30)38(47)40(25-34(36(43)44)35(40)37(45)46)39(48)42(24-4-2)27-29-17-21-33(22-18-29)50-31-13-9-6-10-14-31/h5-22,34-35H,3-4,23-27H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyULUFVOMBPRURAH-UHFFFAOYSA-N
MW678.78 g/mol
LogP7.24
Rot. Bonds16

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

3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 67770831) has the molecular formula C40H42N2O8 and a molecular weight of 678.78 g/mol. Its IUPAC name is 3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID67770831
Molecular FormulaC40H42N2O8
Molecular Weight678.78 g/mol
Exact Mass678.29
IUPAC Name3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1(C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)CC(C(=O)O)C1C(=O)O
InChIInChI=1S/C40H42N2O8/c1-3-23-41(26-28-15-19-32(20-16-28)49-30-11-7-5-8-12-30)38(47)40(25-34(36(43)44)35(40)37(45)46)39(48)42(24-4-2)27-29-17-21-33(22-18-29)50-31-13-9-6-10-14-31/h5-22,34-35H,3-4,23-27H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyULUFVOMBPRURAH-UHFFFAOYSA-N
XLogP7.24
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67602199
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
CID 18663989
(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
3-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-2-(2H-tetrazol-5-yl)cyclobutane-1-carboxylic acid
CID 67663490
(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-(acetyloxymethoxycarbonyl)-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67663409
(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664040
3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67663524

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 67770831) is 3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1(C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)CC(C(=O)O)C1C(=O)O.
What is the InChIKey of 3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is ULUFVOMBPRURAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O8/c1-3-23-41(26-28-15-19-32(20-16-28)49-30-11-7-5-8-12-30)38(47)40(25-34(36(43)44)35(40)37(45)46)39(48)42(24-4-2)27-29-17-21-33(22-18-29)50-31-13-9-6-10-14-31/h5-22,34-35H,3-4,23-27H2,1-2H3,(H,43,44)(H,45,46).
What are the key properties of 3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 678.78 g/mol, XLogP of 7.24, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 67770831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).