bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate

C34H36N4O6S2 — CID 67684535

IUPACbis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
SMILESCC(Cc1ccccc1)(NC(=O)C(N)OC(=O)/C=C\C(=O)OC(N)C(=O)NC(C)(Cc1ccccc1)c1cccs1)c1cccs1
InChIInChI=1S/C34H36N4O6S2/c1-33(25-15-9-19-45-25,21-23-11-5-3-6-12-23)37-31(41)29(35)43-27(39)17-18-28(40)44-30(36)32(42)38-34(2,26-16-10-20-46-26)22-24-13-7-4-8-14-24/h3-20,29-30H,21-22,35-36H2,1-2H3,(H,37,41)(H,38,42)/b18-17-
InChIKeyUIUCTJRQSHQDTN-ZCXUNETKSA-N
MW660.82 g/mol
LogP3.87
Rot. Bonds14

About bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate

bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate (PubChem CID 67684535) has the molecular formula C34H36N4O6S2 and a molecular weight of 660.82 g/mol. Its IUPAC name is bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
PubChem CID67684535
Molecular FormulaC34H36N4O6S2
Molecular Weight660.82 g/mol
Exact Mass660.21
IUPAC Namebis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
SMILESCC(Cc1ccccc1)(NC(=O)C(N)OC(=O)/C=C\C(=O)OC(N)C(=O)NC(C)(Cc1ccccc1)c1cccs1)c1cccs1
InChIInChI=1S/C34H36N4O6S2/c1-33(25-15-9-19-45-25,21-23-11-5-3-6-12-23)37-31(41)29(35)43-27(39)17-18-28(40)44-30(36)32(42)38-34(2,26-16-10-20-46-26)22-24-13-7-4-8-14-24/h3-20,29-30H,21-22,35-36H2,1-2H3,(H,37,41)(H,38,42)/b18-17-
InChIKeyUIUCTJRQSHQDTN-ZCXUNETKSA-N
XLogP3.87
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.82
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate (CID 67684535) is bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate is CC(Cc1ccccc1)(NC(=O)C(N)OC(=O)/C=C\C(=O)OC(N)C(=O)NC(C)(Cc1ccccc1)c1cccs1)c1cccs1.
What is the InChIKey of bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate?
The InChIKey is UIUCTJRQSHQDTN-ZCXUNETKSA-N. The full InChI is InChI=1S/C34H36N4O6S2/c1-33(25-15-9-19-45-25,21-23-11-5-3-6-12-23)37-31(41)29(35)43-27(39)17-18-28(40)44-30(36)32(42)38-34(2,26-16-10-20-46-26)22-24-13-7-4-8-14-24/h3-20,29-30H,21-22,35-36H2,1-2H3,(H,37,41)(H,38,42)/b18-17-.
What are the key properties of bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate?
bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate has a molecular weight of 660.82 g/mol, XLogP of 3.87, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 67684535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).