tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate

C27H41N7O9S2 — CID 59552704

About tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate

tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 59552704) has the molecular formula C27H41N7O9S2 and a molecular weight of 671.80 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
• PubChem CID: 59552704
• Molecular Formula: C27H41N7O9S2
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.24
• IUPAC Name: tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCOCCOCCOCCCNC(=O)Cn1cc(COc2ccc3nc(SOON)sc3c2)nn1
• InChI: InChI=1S/C27H41N7O9S2/c1-27(2,3)41-25(36)30-9-5-11-38-13-15-39-14-12-37-10-4-8-29-24(35)18-34-17-20(32-33-34)19-40-21-6-7-22-23(16-21)44-26(31-22)45-43-42-28/h6-7,16-17H,4-5,8-15,18-19,28H2,1-3H3,(H,29,35)(H,30,36)
• InChIKey: OSOZLRQLUZJASS-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 192.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate (CID 59552704) is tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOCCOCCOCCCNC(=O)Cn1cc(COc2ccc3nc(SOON)sc3c2)nn1.

What is the InChIKey of tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The InChIKey is OSOZLRQLUZJASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O9S2/c1-27(2,3)41-25(36)30-9-5-11-38-13-15-39-14-12-37-10-4-8-29-24(35)18-34-17-20(32-33-34)19-40-21-6-7-22-23(16-21)44-26(31-22)45-43-42-28/h6-7,16-17H,4-5,8-15,18-19,28H2,1-3H3,(H,29,35)(H,30,36).

What are the key properties of tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 671.80 g/mol, XLogP of 2.77, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 59552704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).