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

C41H43N3O6 — CID 18664040

IUPAC(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](CC#N)[C@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C41H43N3O6/c1-3-25-43(27-29-15-19-33(20-16-29)49-31-11-7-5-8-12-31)39(45)36-35(23-24-42)37(41(47)48)38(36)40(46)44(26-4-2)28-30-17-21-34(22-18-30)50-32-13-9-6-10-14-32/h5-22,35-38H,3-4,23,25-28H2,1-2H3,(H,47,48)/t35-,36+,37+,38-/m0/s1
InChIKeyAWSGFCDQEHTVMY-LQDUMDOSSA-N
MW673.81 g/mol
LogP7.93
Rot. Bonds16

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

(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 18664040) has the molecular formula C41H43N3O6 and a molecular weight of 673.81 g/mol. Its IUPAC name is (1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID18664040
Molecular FormulaC41H43N3O6
Molecular Weight673.81 g/mol
Exact Mass673.32
IUPAC Name(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](CC#N)[C@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C41H43N3O6/c1-3-25-43(27-29-15-19-33(20-16-29)49-31-11-7-5-8-12-31)39(45)36-35(23-24-42)37(41(47)48)38(36)40(46)44(26-4-2)28-30-17-21-34(22-18-30)50-32-13-9-6-10-14-32/h5-22,35-38H,3-4,23,25-28H2,1-2H3,(H,47,48)/t35-,36+,37+,38-/m0/s1
InChIKeyAWSGFCDQEHTVMY-LQDUMDOSSA-N
XLogP7.93
TPSA120.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
CID 18663989
(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[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide
CID 67601479
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (CID 18664040) is (1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](CC#N)[C@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is AWSGFCDQEHTVMY-LQDUMDOSSA-N. The full InChI is InChI=1S/C41H43N3O6/c1-3-25-43(27-29-15-19-33(20-16-29)49-31-11-7-5-8-12-31)39(45)36-35(23-24-42)37(41(47)48)38(36)40(46)44(26-4-2)28-30-17-21-34(22-18-30)50-32-13-9-6-10-14-32/h5-22,35-38H,3-4,23,25-28H2,1-2H3,(H,47,48)/t35-,36+,37+,38-/m0/s1.
What are the key properties of (1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 673.81 g/mol, XLogP of 7.93, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 18664040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).