1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide

C27H36N2O4 — CID 77217664

IUPAC1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide
SMILESCC(C)(O)C(Cc1ccccc1)N(C(=O)C1(C(N)=O)CC1)C(Cc1ccccc1)C(C)(C)O
InChIInChI=1S/C27H36N2O4/c1-25(2,32)21(17-19-11-7-5-8-12-19)29(24(31)27(15-16-27)23(28)30)22(26(3,4)33)18-20-13-9-6-10-14-20/h5-14,21-22,32-33H,15-18H2,1-4H3,(H2,28,30)
InChIKeyMJZQLLXSSOPDJF-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.84
Rot. Bonds10

About 1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide

1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide (PubChem CID 77217664) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide
PubChem CID77217664
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide
SMILESCC(C)(O)C(Cc1ccccc1)N(C(=O)C1(C(N)=O)CC1)C(Cc1ccccc1)C(C)(C)O
InChIInChI=1S/C27H36N2O4/c1-25(2,32)21(17-19-11-7-5-8-12-19)29(24(31)27(15-16-27)23(28)30)22(26(3,4)33)18-20-13-9-6-10-14-20/h5-14,21-22,32-33H,15-18H2,1-4H3,(H2,28,30)
InChIKeyMJZQLLXSSOPDJF-UHFFFAOYSA-N
XLogP2.84
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.84
H-Bond Donors ≤ 53
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(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide (CID 77217664) is 1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide is CC(C)(O)C(Cc1ccccc1)N(C(=O)C1(C(N)=O)CC1)C(Cc1ccccc1)C(C)(C)O.
What is the InChIKey of 1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide?
The InChIKey is MJZQLLXSSOPDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-25(2,32)21(17-19-11-7-5-8-12-19)29(24(31)27(15-16-27)23(28)30)22(26(3,4)33)18-20-13-9-6-10-14-20/h5-14,21-22,32-33H,15-18H2,1-4H3,(H2,28,30).
What are the key properties of 1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide?
1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide has a molecular weight of 452.60 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N'-bis(3-hydroxy-3-methyl-1-phenylbutan-2-yl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 77217664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).