1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide

C45H56N2O4 — CID 66923949

IUPAC1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide
SMILESCc1ccc(C(O)(c2ccc(C)cc2)[C@H](NC(=O)C2(C(=O)N[C@H](C(C)(C)C)C(O)(c3ccc(C)cc3)c3ccc(C)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C45H56N2O4/c1-29-11-19-33(20-12-29)44(50,34-21-13-30(2)14-22-34)37(41(5,6)7)46-39(48)43(27-28-43)40(49)47-38(42(8,9)10)45(51,35-23-15-31(3)16-24-35)36-25-17-32(4)18-26-36/h11-26,37-38,50-51H,27-28H2,1-10H3,(H,46,48)(H,47,49)/t37-,38-/m1/s1
InChIKeyNIBXLLMDTDAVIS-XPSQVAKYSA-N
MW688.95 g/mol
LogP7.93
Rot. Bonds10

About 1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide

1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 66923949) has the molecular formula C45H56N2O4 and a molecular weight of 688.95 g/mol. Its IUPAC name is 1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide
PubChem CID66923949
Molecular FormulaC45H56N2O4
Molecular Weight688.95 g/mol
Exact Mass688.42
IUPAC Name1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide
SMILESCc1ccc(C(O)(c2ccc(C)cc2)[C@H](NC(=O)C2(C(=O)N[C@H](C(C)(C)C)C(O)(c3ccc(C)cc3)c3ccc(C)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C45H56N2O4/c1-29-11-19-33(20-12-29)44(50,34-21-13-30(2)14-22-34)37(41(5,6)7)46-39(48)43(27-28-43)40(49)47-38(42(8,9)10)45(51,35-23-15-31(3)16-24-35)36-25-17-32(4)18-26-36/h11-26,37-38,50-51H,27-28H2,1-10H3,(H,46,48)(H,47,49)/t37-,38-/m1/s1
InChIKeyNIBXLLMDTDAVIS-XPSQVAKYSA-N
XLogP7.93
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 57.93
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[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide (CID 66923949) is 1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide is Cc1ccc(C(O)(c2ccc(C)cc2)[C@H](NC(=O)C2(C(=O)N[C@H](C(C)(C)C)C(O)(c3ccc(C)cc3)c3ccc(C)cc3)CC2)C(C)(C)C)cc1.
What is the InChIKey of 1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide?
The InChIKey is NIBXLLMDTDAVIS-XPSQVAKYSA-N. The full InChI is InChI=1S/C45H56N2O4/c1-29-11-19-33(20-12-29)44(50,34-21-13-30(2)14-22-34)37(41(5,6)7)46-39(48)43(27-28-43)40(49)47-38(42(8,9)10)45(51,35-23-15-31(3)16-24-35)36-25-17-32(4)18-26-36/h11-26,37-38,50-51H,27-28H2,1-10H3,(H,46,48)(H,47,49)/t37-,38-/m1/s1.
What are the key properties of 1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide?
1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 688.95 g/mol, XLogP of 7.93, 10 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[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 66923949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).