1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide

C64H66N2O4 — CID 87160823

IUPAC1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide
SMILESCc1ccc(CC(O)(Cc2ccc(C)cc2)[C@@H](NC(=O)C2(C(=O)N[C@@H](c3cccc4ccccc34)C(O)(Cc3ccc(C)cc3)Cc3ccc(C)cc3)CCCCC2)c2cccc3ccccc23)cc1
InChIInChI=1S/C64H66N2O4/c1-44-22-30-48(31-23-44)40-63(69,41-49-32-24-45(2)25-33-49)58(56-20-12-16-52-14-6-8-18-54(52)56)65-60(67)62(38-10-5-11-39-62)61(68)66-59(57-21-13-17-53-15-7-9-19-55(53)57)64(70,42-50-34-26-46(3)27-35-50)43-51-36-28-47(4)29-37-51/h6-9,12-37,58-59,69-70H,5,10-11,38-43H2,1-4H3,(H,65,67)(H,66,68)/t58-,59-/m0/s1
InChIKeyKIKJSUVOEFMCMC-LYJOYROPSA-N
MW927.24 g/mol
LogP12.62
Rot. Bonds16

About 1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide

1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide (PubChem CID 87160823) has the molecular formula C64H66N2O4 and a molecular weight of 927.24 g/mol. Its IUPAC name is 1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide
PubChem CID87160823
Molecular FormulaC64H66N2O4
Molecular Weight927.24 g/mol
Exact Mass926.50
IUPAC Name1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide
SMILESCc1ccc(CC(O)(Cc2ccc(C)cc2)[C@@H](NC(=O)C2(C(=O)N[C@@H](c3cccc4ccccc34)C(O)(Cc3ccc(C)cc3)Cc3ccc(C)cc3)CCCCC2)c2cccc3ccccc23)cc1
InChIInChI=1S/C64H66N2O4/c1-44-22-30-48(31-23-44)40-63(69,41-49-32-24-45(2)25-33-49)58(56-20-12-16-52-14-6-8-18-54(52)56)65-60(67)62(38-10-5-11-39-62)61(68)66-59(57-21-13-17-53-15-7-9-19-55(53)57)64(70,42-50-34-26-46(3)27-35-50)43-51-36-28-47(4)29-37-51/h6-9,12-37,58-59,69-70H,5,10-11,38-43H2,1-4H3,(H,65,67)(H,66,68)/t58-,59-/m0/s1
InChIKeyKIKJSUVOEFMCMC-LYJOYROPSA-N
XLogP12.62
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.24
LogP ≤ 512.62
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-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide?
The IUPAC name of 1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide (CID 87160823) is 1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide.
What is the SMILES notation for 1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide?
The canonical SMILES for 1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide is Cc1ccc(CC(O)(Cc2ccc(C)cc2)[C@@H](NC(=O)C2(C(=O)N[C@@H](c3cccc4ccccc34)C(O)(Cc3ccc(C)cc3)Cc3ccc(C)cc3)CCCCC2)c2cccc3ccccc23)cc1.
What is the InChIKey of 1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide?
The InChIKey is KIKJSUVOEFMCMC-LYJOYROPSA-N. The full InChI is InChI=1S/C64H66N2O4/c1-44-22-30-48(31-23-44)40-63(69,41-49-32-24-45(2)25-33-49)58(56-20-12-16-52-14-6-8-18-54(52)56)65-60(67)62(38-10-5-11-39-62)61(68)66-59(57-21-13-17-53-15-7-9-19-55(53)57)64(70,42-50-34-26-46(3)27-35-50)43-51-36-28-47(4)29-37-51/h6-9,12-37,58-59,69-70H,5,10-11,38-43H2,1-4H3,(H,65,67)(H,66,68)/t58-,59-/m0/s1.
What are the key properties of 1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide?
1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide has a molecular weight of 927.24 g/mol, XLogP of 12.62, 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-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide is sourced from PubChem (CID 87160823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).