(4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid

C48H44N2O8 — CID 164522875

About (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid

(4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 164522875) has the molecular formula C48H44N2O8 and a molecular weight of 776.89 g/mol. Its IUPAC name is (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
• PubChem CID: 164522875
• Molecular Formula: C48H44N2O8
• Molecular Weight: 776.89 g/mol
• Exact Mass: 776.31
• IUPAC Name: (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
• SMILES: COc1ccc(-c2ccc(C(O)(c3ccc(-c4ccc(OC)cc4)cc3)[C@H](C)OC(=O)[C@H]3[C@@H](C(=O)O)N(Cc4ccccc4)C(=O)N3Cc3ccccc3)cc2)cc1
• InChI: InChI=1S/C48H44N2O8/c1-32(58-46(53)44-43(45(51)52)49(30-33-10-6-4-7-11-33)47(54)50(44)31-34-12-8-5-9-13-34)48(55,39-22-14-35(15-23-39)37-18-26-41(56-2)27-19-37)40-24-16-36(17-25-40)38-20-28-42(57-3)29-21-38/h4-29,32,43-44,55H,30-31H2,1-3H3,(H,51,52)/t32-,43-,44+/m0/s1
• InChIKey: FBNGQVUFUPBXPM-KVWBZPMUSA-N
• XLogP: 8.17
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.89
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid?

The IUPAC name of (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid (CID 164522875) is (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid.

What is the SMILES notation for (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid?

The canonical SMILES for (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid is COc1ccc(-c2ccc(C(O)(c3ccc(-c4ccc(OC)cc4)cc3)[C@H](C)OC(=O)[C@H]3[C@@H](C(=O)O)N(Cc4ccccc4)C(=O)N3Cc3ccccc3)cc2)cc1.

What is the InChIKey of (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid?

The InChIKey is FBNGQVUFUPBXPM-KVWBZPMUSA-N. The full InChI is InChI=1S/C48H44N2O8/c1-32(58-46(53)44-43(45(51)52)49(30-33-10-6-4-7-11-33)47(54)50(44)31-34-12-8-5-9-13-34)48(55,39-22-14-35(15-23-39)37-18-26-41(56-2)27-19-37)40-24-16-36(17-25-40)38-20-28-42(57-3)29-21-38/h4-29,32,43-44,55H,30-31H2,1-3H3,(H,51,52)/t32-,43-,44+/m0/s1.

What are the key properties of (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid?

(4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 776.89 g/mol, XLogP of 8.17, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 164522875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).