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

C74H62N2O4 — CID 87160894

IUPAC1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide
SMILESO=C(N[C@@H](c1cccc2ccccc12)C(O)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)C1(C(=O)N[C@@H](c2cccc3ccccc23)C(O)(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)CCC1
InChIInChI=1S/C74H62N2O4/c77-70(75-68(66-30-13-26-58-20-9-11-28-64(58)66)73(79,46-50-32-36-54-16-1-5-22-60(54)42-50)47-51-33-37-55-17-2-6-23-61(55)43-51)72(40-15-41-72)71(78)76-69(67-31-14-27-59-21-10-12-29-65(59)67)74(80,48-52-34-38-56-18-3-7-24-62(56)44-52)49-53-35-39-57-19-4-8-25-63(57)45-53/h1-14,16-39,42-45,68-69,79-80H,15,40-41,46-49H2,(H,75,77)(H,76,78)/t68-,69-/m0/s1
InChIKeyQAXGKTIIGGUELX-NNAPYRDBSA-N
MW1043.32 g/mol
LogP15.22
Rot. Bonds16

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

1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide (PubChem CID 87160894) has the molecular formula C74H62N2O4 and a molecular weight of 1043.32 g/mol. Its IUPAC name is 1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide
PubChem CID87160894
Molecular FormulaC74H62N2O4
Molecular Weight1043.32 g/mol
Exact Mass1042.47
IUPAC Name1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide
SMILESO=C(N[C@@H](c1cccc2ccccc12)C(O)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)C1(C(=O)N[C@@H](c2cccc3ccccc23)C(O)(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)CCC1
InChIInChI=1S/C74H62N2O4/c77-70(75-68(66-30-13-26-58-20-9-11-28-64(58)66)73(79,46-50-32-36-54-16-1-5-22-60(54)42-50)47-51-33-37-55-17-2-6-23-61(55)43-51)72(40-15-41-72)71(78)76-69(67-31-14-27-59-21-10-12-29-65(59)67)74(80,48-52-34-38-56-18-3-7-24-62(56)44-52)49-53-35-39-57-19-4-8-25-63(57)45-53/h1-14,16-39,42-45,68-69,79-80H,15,40-41,46-49H2,(H,75,77)(H,76,78)/t68-,69-/m0/s1
InChIKeyQAXGKTIIGGUELX-NNAPYRDBSA-N
XLogP15.22
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.32
LogP ≤ 515.22
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-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide (CID 87160894) is 1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide is O=C(N[C@@H](c1cccc2ccccc12)C(O)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)C1(C(=O)N[C@@H](c2cccc3ccccc23)C(O)(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)CCC1.
What is the InChIKey of 1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide?
The InChIKey is QAXGKTIIGGUELX-NNAPYRDBSA-N. The full InChI is InChI=1S/C74H62N2O4/c77-70(75-68(66-30-13-26-58-20-9-11-28-64(58)66)73(79,46-50-32-36-54-16-1-5-22-60(54)42-50)47-51-33-37-55-17-2-6-23-61(55)43-51)72(40-15-41-72)71(78)76-69(67-31-14-27-59-21-10-12-29-65(59)67)74(80,48-52-34-38-56-18-3-7-24-62(56)44-52)49-53-35-39-57-19-4-8-25-63(57)45-53/h1-14,16-39,42-45,68-69,79-80H,15,40-41,46-49H2,(H,75,77)(H,76,78)/t68-,69-/m0/s1.
What are the key properties of 1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide?
1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 1043.32 g/mol, XLogP of 15.22, 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-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 87160894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).