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

C42H46N2O8 — CID 67602166

IUPAC(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(Oc2cccc(C)c2)cc1)C(=O)[C@H]1[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2cccc(C)c2)cc1
InChIInChI=1S/C42H46N2O8/c1-5-21-43(25-29-13-17-31(18-14-29)51-33-11-7-9-27(3)23-33)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(22-6-2)26-30-15-19-32(20-16-30)52-34-12-8-10-28(4)24-34/h7-20,23-24,35-38H,5-6,21-22,25-26H2,1-4H3,(H,47,48)(H,49,50)/t35-,36-,37-,38+/m1/s1
InChIKeyMXCYLJFQTKZJFF-KMJUKGKLSA-N
MW706.84 g/mol
LogP7.71
Rot. Bonds16

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

(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 67602166) has the molecular formula C42H46N2O8 and a molecular weight of 706.84 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID67602166
Molecular FormulaC42H46N2O8
Molecular Weight706.84 g/mol
Exact Mass706.33
IUPAC Name(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(Oc2cccc(C)c2)cc1)C(=O)[C@H]1[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2cccc(C)c2)cc1
InChIInChI=1S/C42H46N2O8/c1-5-21-43(25-29-13-17-31(18-14-29)51-33-11-7-9-27(3)23-33)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(22-6-2)26-30-15-19-32(20-16-30)52-34-12-8-10-28(4)24-34/h7-20,23-24,35-38H,5-6,21-22,25-26H2,1-4H3,(H,47,48)(H,49,50)/t35-,36-,37-,38+/m1/s1
InChIKeyMXCYLJFQTKZJFF-KMJUKGKLSA-N
XLogP7.71
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 57.71
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,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,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
(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
(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[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
CID 18663989
(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 (1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 67602166) is (1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is CCCN(Cc1ccc(Oc2cccc(C)c2)cc1)C(=O)[C@H]1[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2cccc(C)c2)cc1.
What is the InChIKey of (1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is MXCYLJFQTKZJFF-KMJUKGKLSA-N. The full InChI is InChI=1S/C42H46N2O8/c1-5-21-43(25-29-13-17-31(18-14-29)51-33-11-7-9-27(3)23-33)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(22-6-2)26-30-15-19-32(20-16-30)52-34-12-8-10-28(4)24-34/h7-20,23-24,35-38H,5-6,21-22,25-26H2,1-4H3,(H,47,48)(H,49,50)/t35-,36-,37-,38+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 706.84 g/mol, XLogP of 7.71, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 67602166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).