1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide

C57H52N2O4 — CID 66807744

About 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide

1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide (PubChem CID 66807744) has the molecular formula C57H52N2O4 and a molecular weight of 829.05 g/mol. Its IUPAC name is 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 66807744
• Molecular Formula: C57H52N2O4
• Molecular Weight: 829.05 g/mol
• Exact Mass: 828.39
• IUPAC Name: 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide
• SMILES: Cc1ccc(C(O)(c2ccc(C)cc2)[C@H](c2cccc3ccccc23)N(C(=O)C2(C(N)=O)CC2)[C@@H](c2cccc3ccccc23)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C57H52N2O4/c1-37-19-27-43(28-20-37)56(62,44-29-21-38(2)22-30-44)51(49-17-9-13-41-11-5-7-15-47(41)49)59(54(61)55(35-36-55)53(58)60)52(50-18-10-14-42-12-6-8-16-48(42)50)57(63,45-31-23-39(3)24-32-45)46-33-25-40(4)26-34-46/h5-34,51-52,62-63H,35-36H2,1-4H3,(H2,58,60)/t51-,52-/m0/s1
• InChIKey: OJAQGSBYKXCROZ-XWQGWOARSA-N
• XLogP: 10.98
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.05
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide (CID 66807744) is 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide is Cc1ccc(C(O)(c2ccc(C)cc2)[C@H](c2cccc3ccccc23)N(C(=O)C2(C(N)=O)CC2)[C@@H](c2cccc3ccccc23)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is OJAQGSBYKXCROZ-XWQGWOARSA-N. The full InChI is InChI=1S/C57H52N2O4/c1-37-19-27-43(28-20-37)56(62,44-29-21-38(2)22-30-44)51(49-17-9-13-41-11-5-7-15-47(41)49)59(54(61)55(35-36-55)53(58)60)52(50-18-10-14-42-12-6-8-16-48(42)50)57(63,45-31-23-39(3)24-32-45)46-33-25-40(4)26-34-46/h5-34,51-52,62-63H,35-36H2,1-4H3,(H2,58,60)/t51-,52-/m0/s1.

What are the key properties of 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide?

1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 829.05 g/mol, XLogP of 10.98, 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[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 66807744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).