1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide

C58H54N2O4 — CID 66807870

IUPAC1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide
SMILESO=C(N[C@@H](c1cccc2ccccc12)C(O)(Cc1ccccc1)Cc1ccccc1)C1(C(=O)N[C@@H](c2cccc3ccccc23)C(O)(Cc2ccccc2)Cc2ccccc2)CCC1
InChIInChI=1S/C58H54N2O4/c61-54(59-52(50-34-17-30-46-28-13-15-32-48(46)50)57(63,38-42-20-5-1-6-21-42)39-43-22-7-2-8-23-43)56(36-19-37-56)55(62)60-53(51-35-18-31-47-29-14-16-33-49(47)51)58(64,40-44-24-9-3-10-25-44)41-45-26-11-4-12-27-45/h1-18,20-35,52-53,63-64H,19,36-41H2,(H,59,61)(H,60,62)/t52-,53-/m0/s1
InChIKeyWGXAHTJDQTVCHI-BNLBYEDMSA-N
MW843.08 g/mol
LogP10.61
Rot. Bonds16

About 1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide

1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide (PubChem CID 66807870) has the molecular formula C58H54N2O4 and a molecular weight of 843.08 g/mol. Its IUPAC name is 1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide
PubChem CID66807870
Molecular FormulaC58H54N2O4
Molecular Weight843.08 g/mol
Exact Mass842.41
IUPAC Name1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide
SMILESO=C(N[C@@H](c1cccc2ccccc12)C(O)(Cc1ccccc1)Cc1ccccc1)C1(C(=O)N[C@@H](c2cccc3ccccc23)C(O)(Cc2ccccc2)Cc2ccccc2)CCC1
InChIInChI=1S/C58H54N2O4/c61-54(59-52(50-34-17-30-46-28-13-15-32-48(46)50)57(63,38-42-20-5-1-6-21-42)39-43-22-7-2-8-23-43)56(36-19-37-56)55(62)60-53(51-35-18-31-47-29-14-16-33-49(47)51)58(64,40-44-24-9-3-10-25-44)41-45-26-11-4-12-27-45/h1-18,20-35,52-53,63-64H,19,36-41H2,(H,59,61)(H,60,62)/t52-,53-/m0/s1
InChIKeyWGXAHTJDQTVCHI-BNLBYEDMSA-N
XLogP10.61
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.08
LogP ≤ 510.61
H-Bond Donors ≤ 54
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[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide (CID 66807870) is 1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide is O=C(N[C@@H](c1cccc2ccccc12)C(O)(Cc1ccccc1)Cc1ccccc1)C1(C(=O)N[C@@H](c2cccc3ccccc23)C(O)(Cc2ccccc2)Cc2ccccc2)CCC1.
What is the InChIKey of 1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide?
The InChIKey is WGXAHTJDQTVCHI-BNLBYEDMSA-N. The full InChI is InChI=1S/C58H54N2O4/c61-54(59-52(50-34-17-30-46-28-13-15-32-48(46)50)57(63,38-42-20-5-1-6-21-42)39-43-22-7-2-8-23-43)56(36-19-37-56)55(62)60-53(51-35-18-31-47-29-14-16-33-49(47)51)58(64,40-44-24-9-3-10-25-44)41-45-26-11-4-12-27-45/h1-18,20-35,52-53,63-64H,19,36-41H2,(H,59,61)(H,60,62)/t52-,53-/m0/s1.
What are the key properties of 1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide?
1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 843.08 g/mol, XLogP of 10.61, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 66807870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).