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

C46H58N2O4 — CID 66923881

IUPAC1-N',1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclobutane-1,1-dicarboxamide
SMILESCc1ccc(C(O)(c2ccc(C)cc2)[C@H](N(C(=O)C2(C(N)=O)CCC2)[C@H](C(C)(C)C)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)C(C)(C)C)cc1
InChIInChI=1S/C46H58N2O4/c1-30-12-20-34(21-13-30)45(51,35-22-14-31(2)15-23-35)38(42(5,6)7)48(41(50)44(40(47)49)28-11-29-44)39(43(8,9)10)46(52,36-24-16-32(3)17-25-36)37-26-18-33(4)19-27-37/h12-27,38-39,51-52H,11,28-29H2,1-10H3,(H2,47,49)/t38-,39-/m1/s1
InChIKeyPCJMRMIGGGQJBU-LJEWAXOPSA-N
MW702.98 g/mol
LogP8.41
Rot. Bonds10

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

1-N',1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclobutane-1,1-dicarboxamide (PubChem CID 66923881) has the molecular formula C46H58N2O4 and a molecular weight of 702.98 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]cyclobutane-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]cyclobutane-1,1-dicarboxamide
PubChem CID66923881
Molecular FormulaC46H58N2O4
Molecular Weight702.98 g/mol
Exact Mass702.44
IUPAC Name1-N',1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclobutane-1,1-dicarboxamide
SMILESCc1ccc(C(O)(c2ccc(C)cc2)[C@H](N(C(=O)C2(C(N)=O)CCC2)[C@H](C(C)(C)C)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)C(C)(C)C)cc1
InChIInChI=1S/C46H58N2O4/c1-30-12-20-34(21-13-30)45(51,35-22-14-31(2)15-23-35)38(42(5,6)7)48(41(50)44(40(47)49)28-11-29-44)39(43(8,9)10)46(52,36-24-16-32(3)17-25-36)37-26-18-33(4)19-27-37/h12-27,38-39,51-52H,11,28-29H2,1-10H3,(H2,47,49)/t38-,39-/m1/s1
InChIKeyPCJMRMIGGGQJBU-LJEWAXOPSA-N
XLogP8.41
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 58.41
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[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclobutane-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]cyclobutane-1,1-dicarboxamide (CID 66923881) is 1-N',1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclobutane-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]cyclobutane-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]cyclobutane-1,1-dicarboxamide is Cc1ccc(C(O)(c2ccc(C)cc2)[C@H](N(C(=O)C2(C(N)=O)CCC2)[C@H](C(C)(C)C)C(O)(c2ccc(C)cc2)c2ccc(C)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]cyclobutane-1,1-dicarboxamide?
The InChIKey is PCJMRMIGGGQJBU-LJEWAXOPSA-N. The full InChI is InChI=1S/C46H58N2O4/c1-30-12-20-34(21-13-30)45(51,35-22-14-31(2)15-23-35)38(42(5,6)7)48(41(50)44(40(47)49)28-11-29-44)39(43(8,9)10)46(52,36-24-16-32(3)17-25-36)37-26-18-33(4)19-27-37/h12-27,38-39,51-52H,11,28-29H2,1-10H3,(H2,47,49)/t38-,39-/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]cyclobutane-1,1-dicarboxamide?
1-N',1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclobutane-1,1-dicarboxamide has a molecular weight of 702.98 g/mol, XLogP of 8.41, 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[(2R)-1-hydroxy-3,3-dimethyl-1,1-bis(4-methylphenyl)butan-2-yl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 66923881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).