3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione

C44H36N2O4 — CID 11308302

IUPAC3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C44H36N2O4/c47-39-37(45-41(31-19-7-1-8-20-31)43(49,33-23-11-3-12-24-33)34-25-13-4-14-26-34)38(40(39)48)46-42(32-21-9-2-10-22-32)44(50,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30,41-42,45-46,49-50H/t41-,42-/m1/s1
InChIKeyOHELLGGDZZRSLJ-NCRNUEESSA-N
MW656.78 g/mol
LogP7.46
Rot. Bonds12

About 3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione

3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 11308302) has the molecular formula C44H36N2O4 and a molecular weight of 656.78 g/mol. Its IUPAC name is 3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID11308302
Molecular FormulaC44H36N2O4
Molecular Weight656.78 g/mol
Exact Mass656.27
IUPAC Name3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C44H36N2O4/c47-39-37(45-41(31-19-7-1-8-20-31)43(49,33-23-11-3-12-24-33)34-25-13-4-14-26-34)38(40(39)48)46-42(32-21-9-2-10-22-32)44(50,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30,41-42,45-46,49-50H/t41-,42-/m1/s1
InChIKeyOHELLGGDZZRSLJ-NCRNUEESSA-N
XLogP7.46
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

N'-[(1R)-2-hydroxy-1,2,2-triphenylethyl]-2,2-dimethylpropanediamide
CID 141117189
N-(2-hydroxy-1,2,2-triphenylethyl)pyridine-2-carboxamide
CID 171976798
(2S)-2-amino-N-[(1S)-2-hydroxy-1,2,2-triphenylethyl]-3-phenylpropanamide
CID 122228093
N'-[(1R)-2-hydroxy-2,2-bis(4-methoxyphenyl)-1-phenylethyl]oxamide
CID 141117187
3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 132559763
(2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid
CID 57302331
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]acetamide
CID 87216450
2-(ethylamino)-2-phenyl-1,1-dipyridin-3-ylethanol
CID 66962752
(2R)-2-amino-1,1-diphenyl-3-(propan-2-ylamino)propan-1-ol
CID 134905502
3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 22550393
(2S)-2-amino-3-hydroxy-3,3-diphenylpropanoic acid
CID 168862010
2-chloro-3-hydroxy-3,3-diphenylpropanoic acid
CID 87898633

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 11308302) is 3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione is O=c1c(N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c1=O.
What is the InChIKey of 3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is OHELLGGDZZRSLJ-NCRNUEESSA-N. The full InChI is InChI=1S/C44H36N2O4/c47-39-37(45-41(31-19-7-1-8-20-31)43(49,33-23-11-3-12-24-33)34-25-13-4-14-26-34)38(40(39)48)46-42(32-21-9-2-10-22-32)44(50,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30,41-42,45-46,49-50H/t41-,42-/m1/s1.
What are the key properties of 3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione?
3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 656.78 g/mol, XLogP of 7.46, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11308302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).