tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate

C37H34N4O4 — CID 156902609

About tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate (PubChem CID 156902609) has the molecular formula C37H34N4O4 and a molecular weight of 598.70 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate
• PubChem CID: 156902609
• Molecular Formula: C37H34N4O4
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.26
• IUPAC Name: tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCc1ccc(C(=O)Nc2cccc(Nc3ccnc(-c4cccc5c4oc4ccccc45)c3)c2)cc1
• InChI: InChI=1S/C37H34N4O4/c1-37(2,3)45-36(43)39-20-18-24-14-16-25(17-15-24)35(42)41-27-9-6-8-26(22-27)40-28-19-21-38-32(23-28)31-12-7-11-30-29-10-4-5-13-33(29)44-34(30)31/h4-17,19,21-23H,18,20H2,1-3H3,(H,38,40)(H,39,43)(H,41,42)
• InChIKey: QDSOOROVLLZSMQ-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 105.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate (CID 156902609) is tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(C(=O)Nc2cccc(Nc3ccnc(-c4cccc5c4oc4ccccc45)c3)c2)cc1.

What is the InChIKey of tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate?

The InChIKey is QDSOOROVLLZSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O4/c1-37(2,3)45-36(43)39-20-18-24-14-16-25(17-15-24)35(42)41-27-9-6-8-26(22-27)40-28-19-21-38-32(23-28)31-12-7-11-30-29-10-4-5-13-33(29)44-34(30)31/h4-17,19,21-23H,18,20H2,1-3H3,(H,38,40)(H,39,43)(H,41,42).

What are the key properties of tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate?

tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate has a molecular weight of 598.70 g/mol, XLogP of 8.71, 8 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-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 156902609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).