1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide

C52H54N2O8 — CID 66923593

IUPAC1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide
SMILESCOc1ccccc1C(O)(c1ccccc1OC)[C@@H](c1ccccc1)N(C(=O)C1(C(N)=O)CCCCC1)[C@H](c1ccccc1)C(O)(c1ccccc1OC)c1ccccc1OC
InChIInChI=1S/C52H54N2O8/c1-59-42-30-16-12-26-38(42)51(57,39-27-13-17-31-43(39)60-2)46(36-22-8-5-9-23-36)54(49(56)50(48(53)55)34-20-7-21-35-50)47(37-24-10-6-11-25-37)52(58,40-28-14-18-32-44(40)61-3)41-29-15-19-33-45(41)62-4/h5-6,8-19,22-33,46-47,57-58H,7,20-21,34-35H2,1-4H3,(H2,53,55)/t46-,47-/m1/s1
InChIKeyZOMJJRKXFKERPI-NZCKGYRVSA-N
MW835.01 g/mol
LogP8.64
Rot. Bonds16

About 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide

1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide (PubChem CID 66923593) has the molecular formula C52H54N2O8 and a molecular weight of 835.01 g/mol. Its IUPAC name is 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide
PubChem CID66923593
Molecular FormulaC52H54N2O8
Molecular Weight835.01 g/mol
Exact Mass834.39
IUPAC Name1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide
SMILESCOc1ccccc1C(O)(c1ccccc1OC)[C@@H](c1ccccc1)N(C(=O)C1(C(N)=O)CCCCC1)[C@H](c1ccccc1)C(O)(c1ccccc1OC)c1ccccc1OC
InChIInChI=1S/C52H54N2O8/c1-59-42-30-16-12-26-38(42)51(57,39-27-13-17-31-43(39)60-2)46(36-22-8-5-9-23-36)54(49(56)50(48(53)55)34-20-7-21-35-50)47(37-24-10-6-11-25-37)52(58,40-28-14-18-32-44(40)61-3)41-29-15-19-33-45(41)62-4/h5-6,8-19,22-33,46-47,57-58H,7,20-21,34-35H2,1-4H3,(H2,53,55)/t46-,47-/m1/s1
InChIKeyZOMJJRKXFKERPI-NZCKGYRVSA-N
XLogP8.64
TPSA140.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.01
LogP ≤ 58.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide?
The IUPAC name of 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide (CID 66923593) is 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide.
What is the SMILES notation for 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide?
The canonical SMILES for 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide is COc1ccccc1C(O)(c1ccccc1OC)[C@@H](c1ccccc1)N(C(=O)C1(C(N)=O)CCCCC1)[C@H](c1ccccc1)C(O)(c1ccccc1OC)c1ccccc1OC.
What is the InChIKey of 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide?
The InChIKey is ZOMJJRKXFKERPI-NZCKGYRVSA-N. The full InChI is InChI=1S/C52H54N2O8/c1-59-42-30-16-12-26-38(42)51(57,39-27-13-17-31-43(39)60-2)46(36-22-8-5-9-23-36)54(49(56)50(48(53)55)34-20-7-21-35-50)47(37-24-10-6-11-25-37)52(58,40-28-14-18-32-44(40)61-3)41-29-15-19-33-45(41)62-4/h5-6,8-19,22-33,46-47,57-58H,7,20-21,34-35H2,1-4H3,(H2,53,55)/t46-,47-/m1/s1.
What are the key properties of 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide?
1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide has a molecular weight of 835.01 g/mol, XLogP of 8.64, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-phenylethyl]cyclohexane-1,1-dicarboxamide is sourced from PubChem (CID 66923593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).