1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide

C59H56N2O8 — CID 87160916

About 1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide

1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide (PubChem CID 87160916) has the molecular formula C59H56N2O8 and a molecular weight of 921.10 g/mol. Its IUPAC name is 1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide
• PubChem CID: 87160916
• Molecular Formula: C59H56N2O8
• Molecular Weight: 921.10 g/mol
• Exact Mass: 920.40
• IUPAC Name: 1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide
• SMILES: COc1cccc(C(O)(c2cccc(OC)c2)[C@@H](NC(=O)C2(C(=O)N[C@@H](c3cccc4ccccc34)C(O)(c3cccc(OC)c3)c3cccc(OC)c3)CCCC2)c2cccc3ccccc23)c1
• InChI: InChI=1S/C59H56N2O8/c1-66-45-25-13-21-41(35-45)58(64,42-22-14-26-46(36-42)67-2)53(51-31-11-19-39-17-5-7-29-49(39)51)60-55(62)57(33-9-10-34-57)56(63)61-54(52-32-12-20-40-18-6-8-30-50(40)52)59(65,43-23-15-27-47(37-43)68-3)44-24-16-28-48(38-44)69-4/h5-8,11-32,35-38,53-54,64-65H,9-10,33-34H2,1-4H3,(H,60,62)(H,61,63)/t53-,54-/m0/s1
• InChIKey: JMIFWFCVEAOEIA-PJYGOTMFSA-N
• XLogP: 10.47
• TPSA: 135.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.10
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide?

The IUPAC name of 1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide (CID 87160916) is 1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide.

What is the SMILES notation for 1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide?

The canonical SMILES for 1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide is COc1cccc(C(O)(c2cccc(OC)c2)[C@@H](NC(=O)C2(C(=O)N[C@@H](c3cccc4ccccc34)C(O)(c3cccc(OC)c3)c3cccc(OC)c3)CCCC2)c2cccc3ccccc23)c1.

What is the InChIKey of 1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide?

The InChIKey is JMIFWFCVEAOEIA-PJYGOTMFSA-N. The full InChI is InChI=1S/C59H56N2O8/c1-66-45-25-13-21-41(35-45)58(64,42-22-14-26-46(36-42)67-2)53(51-31-11-19-39-17-5-7-29-49(39)51)60-55(62)57(33-9-10-34-57)56(63)61-54(52-32-12-20-40-18-6-8-30-50(40)52)59(65,43-23-15-27-47(37-43)68-3)44-24-16-28-48(38-44)69-4/h5-8,11-32,35-38,53-54,64-65H,9-10,33-34H2,1-4H3,(H,60,62)(H,61,63)/t53-,54-/m0/s1.

What are the key properties of 1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide?

1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide has a molecular weight of 921.10 g/mol, XLogP of 10.47, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide is sourced from PubChem (CID 87160916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).