1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide

C52H54N2O4 — CID 77217598

IUPAC1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide
SMILESCc1ccc(C(O)(c2ccc(C)cc2)C(Cc2ccccc2)N(C(=O)C2(C(N)=O)CCC2)C(Cc2ccccc2)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C52H54N2O4/c1-36-16-24-42(25-17-36)51(57,43-26-18-37(2)19-27-43)46(34-40-12-7-5-8-13-40)54(49(56)50(48(53)55)32-11-33-50)47(35-41-14-9-6-10-15-41)52(58,44-28-20-38(3)21-29-44)45-30-22-39(4)23-31-45/h5-10,12-31,46-47,57-58H,11,32-35H2,1-4H3,(H2,53,55)
InChIKeyBVZJXLBKZHMDMK-UHFFFAOYSA-N
MW771.01 g/mol
LogP8.80
Rot. Bonds14

About 1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide

1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide (PubChem CID 77217598) has the molecular formula C52H54N2O4 and a molecular weight of 771.01 g/mol. Its IUPAC name is 1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide
PubChem CID77217598
Molecular FormulaC52H54N2O4
Molecular Weight771.01 g/mol
Exact Mass770.41
IUPAC Name1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide
SMILESCc1ccc(C(O)(c2ccc(C)cc2)C(Cc2ccccc2)N(C(=O)C2(C(N)=O)CCC2)C(Cc2ccccc2)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C52H54N2O4/c1-36-16-24-42(25-17-36)51(57,43-26-18-37(2)19-27-43)46(34-40-12-7-5-8-13-40)54(49(56)50(48(53)55)32-11-33-50)47(35-41-14-9-6-10-15-41)52(58,44-28-20-38(3)21-29-44)45-30-22-39(4)23-31-45/h5-10,12-31,46-47,57-58H,11,32-35H2,1-4H3,(H2,53,55)
InChIKeyBVZJXLBKZHMDMK-UHFFFAOYSA-N
XLogP8.80
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.01
LogP ≤ 58.80
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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Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide (CID 77217598) is 1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide is Cc1ccc(C(O)(c2ccc(C)cc2)C(Cc2ccccc2)N(C(=O)C2(C(N)=O)CCC2)C(Cc2ccccc2)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide?
The InChIKey is BVZJXLBKZHMDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N2O4/c1-36-16-24-42(25-17-36)51(57,43-26-18-37(2)19-27-43)46(34-40-12-7-5-8-13-40)54(49(56)50(48(53)55)32-11-33-50)47(35-41-14-9-6-10-15-41)52(58,44-28-20-38(3)21-29-44)45-30-22-39(4)23-31-45/h5-10,12-31,46-47,57-58H,11,32-35H2,1-4H3,(H2,53,55).
What are the key properties of 1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide?
1-N',1-N'-bis[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide has a molecular weight of 771.01 g/mol, XLogP of 8.80, 14 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[1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 77217598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).