bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate

C56H78N2O4 — CID 67913647

IUPACbis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate
SMILESCc1ccc(C(CCCN(CC(C)C)CC(C)C)(OC(=O)/C=C\C(=O)OC(CCCN(CC(C)C)CC(C)C)(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C56H78N2O4/c1-41(2)37-57(38-42(3)4)35-13-33-55(49-23-15-45(9)16-24-49,50-25-17-46(10)18-26-50)61-53(59)31-32-54(60)62-56(51-27-19-47(11)20-28-51,52-29-21-48(12)22-30-52)34-14-36-58(39-43(5)6)40-44(7)8/h15-32,41-44H,13-14,33-40H2,1-12H3/b32-31-
InChIKeyNDLHUQGKENUIDF-MVJHLKBCSA-N
MW843.25 g/mol
LogP12.54
Rot. Bonds24

About bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate

bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate (PubChem CID 67913647) has the molecular formula C56H78N2O4 and a molecular weight of 843.25 g/mol. Its IUPAC name is bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate
PubChem CID67913647
Molecular FormulaC56H78N2O4
Molecular Weight843.25 g/mol
Exact Mass842.60
IUPAC Namebis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate
SMILESCc1ccc(C(CCCN(CC(C)C)CC(C)C)(OC(=O)/C=C\C(=O)OC(CCCN(CC(C)C)CC(C)C)(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C56H78N2O4/c1-41(2)37-57(38-42(3)4)35-13-33-55(49-23-15-45(9)16-24-49,50-25-17-46(10)18-26-50)61-53(59)31-32-54(60)62-56(51-27-19-47(11)20-28-51,52-29-21-48(12)22-30-52)34-14-36-58(39-43(5)6)40-44(7)8/h15-32,41-44H,13-14,33-40H2,1-12H3/b32-31-
InChIKeyNDLHUQGKENUIDF-MVJHLKBCSA-N
XLogP12.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.25
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate?
The IUPAC name of bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate (CID 67913647) is bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate is Cc1ccc(C(CCCN(CC(C)C)CC(C)C)(OC(=O)/C=C\C(=O)OC(CCCN(CC(C)C)CC(C)C)(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate?
The InChIKey is NDLHUQGKENUIDF-MVJHLKBCSA-N. The full InChI is InChI=1S/C56H78N2O4/c1-41(2)37-57(38-42(3)4)35-13-33-55(49-23-15-45(9)16-24-49,50-25-17-46(10)18-26-50)61-53(59)31-32-54(60)62-56(51-27-19-47(11)20-28-51,52-29-21-48(12)22-30-52)34-14-36-58(39-43(5)6)40-44(7)8/h15-32,41-44H,13-14,33-40H2,1-12H3/b32-31-.
What are the key properties of bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate?
bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate has a molecular weight of 843.25 g/mol, XLogP of 12.54, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[bis(2-methylpropyl)amino]-1,1-bis(4-methylphenyl)butyl] (Z)-but-2-enedioate is sourced from PubChem (CID 67913647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).