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

C40H42N2O6S2 — CID 67818456

IUPACtrans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(Sc2ccccc2)cc1)C(=O)[C@H]1C(C(=O)O)C(C(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C40H42N2O6S2/c1-3-23-41(25-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(24-4-2)26-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,45,46)(H,47,48)/t33-,34-,35?,36?/m1/s1
InChIKeyZWKMEBVMDDMQQD-NGGBVGMDSA-N
MW710.92 g/mol
LogP7.81
Rot. Bonds16

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

trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 67818456) has the molecular formula C40H42N2O6S2 and a molecular weight of 710.92 g/mol. Its IUPAC name is trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID67818456
Molecular FormulaC40H42N2O6S2
Molecular Weight710.92 g/mol
Exact Mass710.25
IUPAC Nametrans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(Sc2ccccc2)cc1)C(=O)[C@H]1C(C(=O)O)C(C(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C40H42N2O6S2/c1-3-23-41(25-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(24-4-2)26-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,45,46)(H,47,48)/t33-,34-,35?,36?/m1/s1
InChIKeyZWKMEBVMDDMQQD-NGGBVGMDSA-N
XLogP7.81
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 57.81
H-Bond Donors ≤ 52
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
2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048219
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
3,4-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
(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663890
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 trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 67818456) is trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is CCCN(Cc1ccc(Sc2ccccc2)cc1)C(=O)[C@H]1C(C(=O)O)C(C(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is ZWKMEBVMDDMQQD-NGGBVGMDSA-N. The full InChI is InChI=1S/C40H42N2O6S2/c1-3-23-41(25-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(24-4-2)26-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,45,46)(H,47,48)/t33-,34-,35?,36?/m1/s1.
What are the key properties of trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 710.92 g/mol, XLogP of 7.81, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 67818456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).