tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate

C46H58N8O5S — CID 177309359

About tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate

tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate (PubChem CID 177309359) has the molecular formula C46H58N8O5S and a molecular weight of 835.09 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate
• PubChem CID: 177309359
• Molecular Formula: C46H58N8O5S
• Molecular Weight: 835.09 g/mol
• Exact Mass: 834.43
• IUPAC Name: tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate
• SMILES: COCOc1ccccc1-c1cc(N2CCN(Cc3ccc(OCCCN(c4cc(-c5scnc5C)ccc4CNC(=O)OC(C)(C)C)C4CCC4)cc3)CC2)c(N)nn1
• InChI: InChI=1S/C46H58N8O5S/c1-32-43(60-30-49-32)34-16-17-35(28-48-45(55)59-46(2,3)4)40(26-34)54(36-10-8-11-36)20-9-25-57-37-18-14-33(15-19-37)29-52-21-23-53(24-22-52)41-27-39(50-51-44(41)47)38-12-6-7-13-42(38)58-31-56-5/h6-7,12-19,26-27,30,36H,8-11,20-25,28-29,31H2,1-5H3,(H2,47,51)(H,48,55)
• InChIKey: SQFLXBJXAPOMJR-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 140.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.09
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate (CID 177309359) is tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate is COCOc1ccccc1-c1cc(N2CCN(Cc3ccc(OCCCN(c4cc(-c5scnc5C)ccc4CNC(=O)OC(C)(C)C)C4CCC4)cc3)CC2)c(N)nn1.

What is the InChIKey of tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

The InChIKey is SQFLXBJXAPOMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N8O5S/c1-32-43(60-30-49-32)34-16-17-35(28-48-45(55)59-46(2,3)4)40(26-34)54(36-10-8-11-36)20-9-25-57-37-18-14-33(15-19-37)29-52-21-23-53(24-22-52)41-27-39(50-51-44(41)47)38-12-6-7-13-42(38)58-31-56-5/h6-7,12-19,26-27,30,36H,8-11,20-25,28-29,31H2,1-5H3,(H2,47,51)(H,48,55).

What are the key properties of tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate?

tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate has a molecular weight of 835.09 g/mol, XLogP of 8.32, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]propyl-cyclobutylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 177309359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).