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

C40H41N3O6 — CID 18664038

IUPAC(1S,2R,3S,4R)-2-cyano-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](C#N)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C40H41N3O6/c1-3-23-42(26-28-15-19-32(20-16-28)48-30-11-7-5-8-12-30)38(44)35-34(25-41)36(40(46)47)37(35)39(45)43(24-4-2)27-29-17-21-33(22-18-29)49-31-13-9-6-10-14-31/h5-22,34-37H,3-4,23-24,26-27H2,1-2H3,(H,46,47)/t34-,35+,36+,37-/m1/s1
InChIKeyAFJIDDSWXVZILM-MVLFYJIESA-N
MW659.78 g/mol
LogP7.54
Rot. Bonds15

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

(1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 18664038) has the molecular formula C40H41N3O6 and a molecular weight of 659.78 g/mol. Its IUPAC name is (1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID18664038
Molecular FormulaC40H41N3O6
Molecular Weight659.78 g/mol
Exact Mass659.30
IUPAC Name(1S,2R,3S,4R)-2-cyano-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](C#N)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C40H41N3O6/c1-3-23-42(26-28-15-19-32(20-16-28)48-30-11-7-5-8-12-30)38(44)35-34(25-41)36(40(46)47)37(35)39(45)43(24-4-2)27-29-17-21-33(22-18-29)49-31-13-9-6-10-14-31/h5-22,34-37H,3-4,23-24,26-27H2,1-2H3,(H,46,47)/t34-,35+,36+,37-/m1/s1
InChIKeyAFJIDDSWXVZILM-MVLFYJIESA-N
XLogP7.54
TPSA120.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid with MolForge

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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,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664040
(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,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[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,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (CID 18664038) is (1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-2-cyano-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](C#N)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is AFJIDDSWXVZILM-MVLFYJIESA-N. The full InChI is InChI=1S/C40H41N3O6/c1-3-23-42(26-28-15-19-32(20-16-28)48-30-11-7-5-8-12-30)38(44)35-34(25-41)36(40(46)47)37(35)39(45)43(24-4-2)27-29-17-21-33(22-18-29)49-31-13-9-6-10-14-31/h5-22,34-37H,3-4,23-24,26-27H2,1-2H3,(H,46,47)/t34-,35+,36+,37-/m1/s1.
What are the key properties of (1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
(1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 659.78 g/mol, XLogP of 7.54, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 18664038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).