tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C28H26Cl2N4O6 — CID 70633334

About tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70633334) has the molecular formula C28H26Cl2N4O6 and a molecular weight of 585.44 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 70633334
• Molecular Formula: C28H26Cl2N4O6
• Molecular Weight: 585.44 g/mol
• Exact Mass: 584.12
• IUPAC Name: tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1C(=O)CN(N=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O
• InChI: InChI=1S/C28H26Cl2N4O6/c1-28(2,3)40-26(37)32-22(13-17-7-5-4-6-8-17)25(36)34-24(35)16-33(27(34)38)31-15-19-10-12-23(39-19)18-9-11-20(29)21(30)14-18/h4-12,14-15,22H,13,16H2,1-3H3,(H,32,37)
• InChIKey: MTQCYVCJIGFTSX-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.44
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70633334) is tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1C(=O)CN(N=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O.

What is the InChIKey of tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is MTQCYVCJIGFTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O6/c1-28(2,3)40-26(37)32-22(13-17-7-5-4-6-8-17)25(36)34-24(35)16-33(27(34)38)31-15-19-10-12-23(39-19)18-9-11-20(29)21(30)14-18/h4-12,14-15,22H,13,16H2,1-3H3,(H,32,37).

What are the key properties of tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 585.44 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70633334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).