(1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

C46H54N2O8 — CID 18663928

IUPAC(1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCC[C@@H](c1ccc(Oc2ccccc2)cc1)N(CCC)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCC)[C@@H](CCC)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C46H54N2O8/c1-5-15-37(31-21-25-35(26-22-31)55-33-17-11-9-12-18-33)47(29-7-3)43(49)39-40(42(46(53)54)41(39)45(51)52)44(50)48(30-8-4)38(16-6-2)32-23-27-36(28-24-32)56-34-19-13-10-14-20-34/h9-14,17-28,37-42H,5-8,15-16,29-30H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39+,40+,41+,42+/m0/s1
InChIKeyYREVJJHNJVHFEM-ZVGMXEIGSA-N
MW762.94 g/mol
LogP9.78
Rot. Bonds20

About (1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

(1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 18663928) has the molecular formula C46H54N2O8 and a molecular weight of 762.94 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID18663928
Molecular FormulaC46H54N2O8
Molecular Weight762.94 g/mol
Exact Mass762.39
IUPAC Name(1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCC[C@@H](c1ccc(Oc2ccccc2)cc1)N(CCC)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCC)[C@@H](CCC)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C46H54N2O8/c1-5-15-37(31-21-25-35(26-22-31)55-33-17-11-9-12-18-33)47(29-7-3)43(49)39-40(42(46(53)54)41(39)45(51)52)44(50)48(30-8-4)38(16-6-2)32-23-27-36(28-24-32)56-34-19-13-10-14-20-34/h9-14,17-28,37-42H,5-8,15-16,29-30H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39+,40+,41+,42+/m0/s1
InChIKeyYREVJJHNJVHFEM-ZVGMXEIGSA-N
XLogP9.78
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.94
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 18663928) is (1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is CCC[C@@H](c1ccc(Oc2ccccc2)cc1)N(CCC)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCC)[C@@H](CCC)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is YREVJJHNJVHFEM-ZVGMXEIGSA-N. The full InChI is InChI=1S/C46H54N2O8/c1-5-15-37(31-21-25-35(26-22-31)55-33-17-11-9-12-18-33)47(29-7-3)43(49)39-40(42(46(53)54)41(39)45(51)52)44(50)48(30-8-4)38(16-6-2)32-23-27-36(28-24-32)56-34-19-13-10-14-20-34/h9-14,17-28,37-42H,5-8,15-16,29-30H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39+,40+,41+,42+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 762.94 g/mol, XLogP of 9.78, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 18663928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).