tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate

C38H36N4O4 — CID 156902528

About tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate (PubChem CID 156902528) has the molecular formula C38H36N4O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate
• PubChem CID: 156902528
• Molecular Formula: C38H36N4O4
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.27
• IUPAC Name: tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)c1ccc(C(=O)Nc2ccc(Nc3ccnc(-c4cccc5c4oc4ccccc45)c3)cc2)cc1
• InChI: InChI=1S/C38H36N4O4/c1-37(2,3)46-36(44)42-38(4,5)25-15-13-24(14-16-25)35(43)41-27-19-17-26(18-20-27)40-28-21-22-39-32(23-28)31-11-8-10-30-29-9-6-7-12-33(29)45-34(30)31/h6-23H,1-5H3,(H,39,40)(H,41,43)(H,42,44)
• InChIKey: YIEGNMFYLSCDLX-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 105.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate (CID 156902528) is tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1ccc(C(=O)Nc2ccc(Nc3ccnc(-c4cccc5c4oc4ccccc45)c3)cc2)cc1.

What is the InChIKey of tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate?

The InChIKey is YIEGNMFYLSCDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O4/c1-37(2,3)46-36(44)42-38(4,5)25-15-13-24(14-16-25)35(43)41-27-19-17-26(18-20-27)40-28-21-22-39-32(23-28)31-11-8-10-30-29-9-6-7-12-33(29)45-34(30)31/h6-23H,1-5H3,(H,39,40)(H,41,43)(H,42,44).

What are the key properties of tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate?

tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate has a molecular weight of 612.73 g/mol, XLogP of 9.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 156902528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).