1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide

C45H40N2O4 — CID 77217540

IUPAC1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide
SMILESNC(=O)C1(C(=O)N(C(c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(c2ccccc2)C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C45H40N2O4/c46-41(48)43(31-32-43)42(49)47(39(33-19-7-1-8-20-33)44(50,35-23-11-3-12-24-35)36-25-13-4-14-26-36)40(34-21-9-2-10-22-34)45(51,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30,39-40,50-51H,31-32H2,(H2,46,48)
InChIKeyDYOLZDUGGJUHOA-UHFFFAOYSA-N
MW672.83 g/mol
LogP7.44
Rot. Bonds12

About 1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide

1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide (PubChem CID 77217540) has the molecular formula C45H40N2O4 and a molecular weight of 672.83 g/mol. Its IUPAC name is 1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide
PubChem CID77217540
Molecular FormulaC45H40N2O4
Molecular Weight672.83 g/mol
Exact Mass672.30
IUPAC Name1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide
SMILESNC(=O)C1(C(=O)N(C(c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(c2ccccc2)C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C45H40N2O4/c46-41(48)43(31-32-43)42(49)47(39(33-19-7-1-8-20-33)44(50,35-23-11-3-12-24-35)36-25-13-4-14-26-36)40(34-21-9-2-10-22-34)45(51,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30,39-40,50-51H,31-32H2,(H2,46,48)
InChIKeyDYOLZDUGGJUHOA-UHFFFAOYSA-N
XLogP7.44
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(dibenzylamino)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 11179393
(3R)-3-(dibenzylamino)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 134920486
(2S)-2-(dibenzylamino)-1,1,3-triphenylpropan-1-ol
CID 134930883
1-N'-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide
CID 44541630
N,N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]propanediamide
CID 10865186
N,N'-bis(1-hydroxy-1,1-diphenylpropan-2-yl)-2,2-dimethylpropanediamide
CID 23140835
N,N'-bis(2-hydroxy-1-naphthalen-2-yl-2,2-diphenylethyl)-2,2-dimethylpropanediamide
CID 23140846
N,N'-bis[2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]oxamide
CID 23140850
N,N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]propanediamide
CID 23140855
N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide
CID 23140858
N,N'-bis(1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl)-2,2-dimethylpropanediamide
CID 23140869
N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)oxamide
CID 23140884

Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide (CID 77217540) is 1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(C(c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(c2ccccc2)C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is DYOLZDUGGJUHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N2O4/c46-41(48)43(31-32-43)42(49)47(39(33-19-7-1-8-20-33)44(50,35-23-11-3-12-24-35)36-25-13-4-14-26-36)40(34-21-9-2-10-22-34)45(51,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30,39-40,50-51H,31-32H2,(H2,46,48).
What are the key properties of 1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide?
1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 672.83 g/mol, XLogP of 7.44, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N'-bis(2-hydroxy-1,2,2-triphenylethyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 77217540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).