tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C36H53N7O9S — CID 168945461

About tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 168945461) has the molecular formula C36H53N7O9S and a molecular weight of 759.93 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 168945461
• Molecular Formula: C36H53N7O9S
• Molecular Weight: 759.93 g/mol
• Exact Mass: 759.36
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CCS(=O)(=O)Nc1ccc(-c2nn(C(C)(C)C)c(Nc3ccnc(OCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c3)c2C#N)cc1
• InChI: InChI=1S/C36H53N7O9S/c1-8-53(45,46)42-28-11-9-27(10-12-28)32-30(26-37)33(43(41-32)35(2,3)4)40-29-13-14-38-31(25-29)51-24-23-50-22-21-49-20-19-48-18-17-47-16-15-39-34(44)52-36(5,6)7/h9-14,25,42H,8,15-24H2,1-7H3,(H,38,40)(H,39,44)
• InChIKey: VHYMBSGJUYDJEL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 197.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.93
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 168945461) is tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CCS(=O)(=O)Nc1ccc(-c2nn(C(C)(C)C)c(Nc3ccnc(OCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c3)c2C#N)cc1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is VHYMBSGJUYDJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N7O9S/c1-8-53(45,46)42-28-11-9-27(10-12-28)32-30(26-37)33(43(41-32)35(2,3)4)40-29-13-14-38-31(25-29)51-24-23-50-22-21-49-20-19-48-18-17-47-16-15-39-34(44)52-36(5,6)7/h9-14,25,42H,8,15-24H2,1-7H3,(H,38,40)(H,39,44).

What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 759.93 g/mol, XLogP of 5.05, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[2-[[4-[[1-tert-butyl-4-cyano-3-[4-(ethylsulfonylamino)phenyl]pyrazol-5-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 168945461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).