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

C57H52N2O8 — CID 66807821

IUPAC1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1ccccc1C(O)(c1ccccc1OC)[C@H](c1cccc2ccccc12)N(C(=O)C1(C(N)=O)CC1)[C@@H](c1cccc2ccccc12)C(O)(c1ccccc1OC)c1ccccc1OC
InChIInChI=1S/C57H52N2O8/c1-64-47-31-13-9-27-43(47)56(62,44-28-10-14-32-48(44)65-2)51(41-25-17-21-37-19-5-7-23-39(37)41)59(54(61)55(35-36-55)53(58)60)52(42-26-18-22-38-20-6-8-24-40(38)42)57(63,45-29-11-15-33-49(45)66-3)46-30-12-16-34-50(46)67-4/h5-34,51-52,62-63H,35-36H2,1-4H3,(H2,58,60)/t51-,52-/m0/s1
InChIKeyLCPQZLJBPADRKN-XWQGWOARSA-N
MW893.05 g/mol
LogP9.78
Rot. Bonds16

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

1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide (PubChem CID 66807821) has the molecular formula C57H52N2O8 and a molecular weight of 893.05 g/mol. Its IUPAC name is 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide
PubChem CID66807821
Molecular FormulaC57H52N2O8
Molecular Weight893.05 g/mol
Exact Mass892.37
IUPAC Name1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1ccccc1C(O)(c1ccccc1OC)[C@H](c1cccc2ccccc12)N(C(=O)C1(C(N)=O)CC1)[C@@H](c1cccc2ccccc12)C(O)(c1ccccc1OC)c1ccccc1OC
InChIInChI=1S/C57H52N2O8/c1-64-47-31-13-9-27-43(47)56(62,44-28-10-14-32-48(44)65-2)51(41-25-17-21-37-19-5-7-23-39(37)41)59(54(61)55(35-36-55)53(58)60)52(42-26-18-22-38-20-6-8-24-40(38)42)57(63,45-29-11-15-33-49(45)66-3)46-30-12-16-34-50(46)67-4/h5-34,51-52,62-63H,35-36H2,1-4H3,(H2,58,60)/t51-,52-/m0/s1
InChIKeyLCPQZLJBPADRKN-XWQGWOARSA-N
XLogP9.78
TPSA140.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.05
LogP ≤ 59.78
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[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide (CID 66807821) is 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide is COc1ccccc1C(O)(c1ccccc1OC)[C@H](c1cccc2ccccc12)N(C(=O)C1(C(N)=O)CC1)[C@@H](c1cccc2ccccc12)C(O)(c1ccccc1OC)c1ccccc1OC.
What is the InChIKey of 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is LCPQZLJBPADRKN-XWQGWOARSA-N. The full InChI is InChI=1S/C57H52N2O8/c1-64-47-31-13-9-27-43(47)56(62,44-28-10-14-32-48(44)65-2)51(41-25-17-21-37-19-5-7-23-39(37)41)59(54(61)55(35-36-55)53(58)60)52(42-26-18-22-38-20-6-8-24-40(38)42)57(63,45-29-11-15-33-49(45)66-3)46-30-12-16-34-50(46)67-4/h5-34,51-52,62-63H,35-36H2,1-4H3,(H2,58,60)/t51-,52-/m0/s1.
What are the key properties of 1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide?
1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 893.05 g/mol, XLogP of 9.78, 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[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 66807821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).