tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate

C34H42N2O5 — CID 176626151

About tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate

tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate (PubChem CID 176626151) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
• PubChem CID: 176626151
• Molecular Formula: C34H42N2O5
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.31
• IUPAC Name: tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC(Oc2ccc(C(C)(C)c3ccc(OCc4cccc(C(O)C5CC5)n4)cc3)cc2)C1
• InChI: InChI=1S/C34H42N2O5/c1-33(2,3)41-32(38)36-26-19-29(20-26)40-28-17-13-24(14-18-28)34(4,5)23-11-15-27(16-12-23)39-21-25-7-6-8-30(35-25)31(37)22-9-10-22/h6-8,11-18,22,26,29,31,37H,9-10,19-21H2,1-5H3,(H,36,38)
• InChIKey: JOYVZKCQTJGYCL-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate (CID 176626151) is tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Oc2ccc(C(C)(C)c3ccc(OCc4cccc(C(O)C5CC5)n4)cc3)cc2)C1.

What is the InChIKey of tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The InChIKey is JOYVZKCQTJGYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-33(2,3)41-32(38)36-26-19-29(20-26)40-28-17-13-24(14-18-28)34(4,5)23-11-15-27(16-12-23)39-21-25-7-6-8-30(35-25)31(37)22-9-10-22/h6-8,11-18,22,26,29,31,37H,9-10,19-21H2,1-5H3,(H,36,38).

What are the key properties of tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate has a molecular weight of 558.72 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[2-[4-[[6-[cyclopropyl(hydroxy)methyl]-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate is sourced from PubChem (CID 176626151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).