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

C34H32N2O6 — CID 11984448

IUPAC(4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
SMILESC[C@H](OC(=O)[C@H]1[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H32N2O6/c1-24(34(41,27-18-10-4-11-19-27)28-20-12-5-13-21-28)42-32(39)30-29(31(37)38)35(22-25-14-6-2-7-15-25)33(40)36(30)23-26-16-8-3-9-17-26/h2-21,24,29-30,41H,22-23H2,1H3,(H,37,38)/t24-,29-,30+/m0/s1
InChIKeyMYVXWJLOICUMMI-QZFRTWIZSA-N
MW564.64 g/mol
LogP4.81
Rot. Bonds10

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

(4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 11984448) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
PubChem CID11984448
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Name(4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
SMILESC[C@H](OC(=O)[C@H]1[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H32N2O6/c1-24(34(41,27-18-10-4-11-19-27)28-20-12-5-13-21-28)42-32(39)30-29(31(37)38)35(22-25-14-6-2-7-15-25)33(40)36(30)23-26-16-8-3-9-17-26/h2-21,24,29-30,41H,22-23H2,1H3,(H,37,38)/t24-,29-,30+/m0/s1
InChIKeyMYVXWJLOICUMMI-QZFRTWIZSA-N
XLogP4.81
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid (CID 11984448) is (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-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-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid is C[C@H](OC(=O)[C@H]1[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is MYVXWJLOICUMMI-QZFRTWIZSA-N. The full InChI is InChI=1S/C34H32N2O6/c1-24(34(41,27-18-10-4-11-19-27)28-20-12-5-13-21-28)42-32(39)30-29(31(37)38)35(22-25-14-6-2-7-15-25)33(40)36(30)23-26-16-8-3-9-17-26/h2-21,24,29-30,41H,22-23H2,1H3,(H,37,38)/t24-,29-,30+/m0/s1.
What are the key properties of (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid?
(4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 564.64 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 11984448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).