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

C40H42N2O8S2 — CID 18663890

IUPAC(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCSCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCSC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C40H42N2O8S2/c1-51-23-21-41(25-27-13-17-31(18-14-27)49-29-9-5-3-6-10-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(22-24-52-2)26-28-15-19-32(20-16-28)50-30-11-7-4-8-12-30/h3-20,33-36H,21-26H2,1-2H3,(H,45,46)(H,47,48)/t33-,34-,35-,36-/m1/s1
InChIKeyDFVMDXNCPYAOAG-MGXDLYCJSA-N
MW742.92 g/mol
LogP7.00
Rot. Bonds18

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

(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 18663890) has the molecular formula C40H42N2O8S2 and a molecular weight of 742.92 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID18663890
Molecular FormulaC40H42N2O8S2
Molecular Weight742.92 g/mol
Exact Mass742.24
IUPAC Name(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCSCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCSC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C40H42N2O8S2/c1-51-23-21-41(25-27-13-17-31(18-14-27)49-29-9-5-3-6-10-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(22-24-52-2)26-28-15-19-32(20-16-28)50-30-11-7-4-8-12-30/h3-20,33-36H,21-26H2,1-2H3,(H,45,46)(H,47,48)/t33-,34-,35-,36-/m1/s1
InChIKeyDFVMDXNCPYAOAG-MGXDLYCJSA-N
XLogP7.00
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.92
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
(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
(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
3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069334
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048170
(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 10508723
(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664040
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 (1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 18663890) is (1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is CSCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCSC)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is DFVMDXNCPYAOAG-MGXDLYCJSA-N. The full InChI is InChI=1S/C40H42N2O8S2/c1-51-23-21-41(25-27-13-17-31(18-14-27)49-29-9-5-3-6-10-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(22-24-52-2)26-28-15-19-32(20-16-28)50-30-11-7-4-8-12-30/h3-20,33-36H,21-26H2,1-2H3,(H,45,46)(H,47,48)/t33-,34-,35-,36-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 742.92 g/mol, XLogP of 7.00, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 18663890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).