tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate

C31H41N5O6 — CID 166555712

About tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 166555712) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 166555712
• Molecular Formula: C31H41N5O6
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31
• IUPAC Name: tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(OCCOCCOCCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H41N5O6/c1-6-24-25(22-9-12-26(35-19-22)29(37)33-5)20-36-28(32)27(24)21-7-10-23(11-8-21)41-18-17-40-16-15-39-14-13-34-30(38)42-31(2,3)4/h7-12,19-20H,6,13-18H2,1-5H3,(H2,32,36)(H,33,37)(H,34,38)
• InChIKey: NFHCYGWCAZRPJY-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 146.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate (CID 166555712) is tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate is CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(OCCOCCOCCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is NFHCYGWCAZRPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O6/c1-6-24-25(22-9-12-26(35-19-22)29(37)33-5)20-36-28(32)27(24)21-7-10-23(11-8-21)41-18-17-40-16-15-39-14-13-34-30(38)42-31(2,3)4/h7-12,19-20H,6,13-18H2,1-5H3,(H2,32,36)(H,33,37)(H,34,38).

What are the key properties of tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 579.70 g/mol, XLogP of 4.25, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 166555712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).