(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid

C42H46N2O8 — CID 18663989

About (1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid

(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 18663989) has the molecular formula C42H46N2O8 and a molecular weight of 706.84 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
• PubChem CID: 18663989
• Molecular Formula: C42H46N2O8
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.33
• IUPAC Name: (1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
• SMILES: CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C[C@@H]1[C@@H](CC(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)O)[C@@H]1C(=O)O
• InChI: InChI=1S/C42H46N2O8/c1-3-23-43(27-29-15-19-33(20-16-29)51-31-11-7-5-8-12-31)37(45)25-35-36(40(42(49)50)39(35)41(47)48)26-38(46)44(24-4-2)28-30-17-21-34(22-18-30)52-32-13-9-6-10-14-32/h5-22,35-36,39-40H,3-4,23-28H2,1-2H3,(H,47,48)(H,49,50)/t35-,36-,39-,40-/m1/s1
• InChIKey: PAJGUZNICWRQDB-BVTGPKHJSA-N
• XLogP: 7.88
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid?

The IUPAC name of (1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid (CID 18663989) is (1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid.

What is the SMILES notation for (1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid?

The canonical SMILES for (1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C[C@@H]1[C@@H](CC(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)O)[C@@H]1C(=O)O.

What is the InChIKey of (1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid?

The InChIKey is PAJGUZNICWRQDB-BVTGPKHJSA-N. The full InChI is InChI=1S/C42H46N2O8/c1-3-23-43(27-29-15-19-33(20-16-29)51-31-11-7-5-8-12-31)37(45)25-35-36(40(42(49)50)39(35)41(47)48)26-38(46)44(24-4-2)28-30-17-21-34(22-18-30)52-32-13-9-6-10-14-32/h5-22,35-36,39-40H,3-4,23-28H2,1-2H3,(H,47,48)(H,49,50)/t35-,36-,39-,40-/m1/s1.

What are the key properties of (1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid?

(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 706.84 g/mol, XLogP of 7.88, 18 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[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 18663989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).