[6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane

C33H50BN3O8S2 — CID 144990774

About [6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane

[6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane (PubChem CID 144990774) has the molecular formula C33H50BN3O8S2 and a molecular weight of 691.72 g/mol. Its IUPAC name is [6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane.

Molecular Properties

• Compound Name: [6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane
• PubChem CID: 144990774
• Molecular Formula: C33H50BN3O8S2
• Molecular Weight: 691.72 g/mol
• Exact Mass: 691.31
• IUPAC Name: [6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane
• SMILES: CCCCOC.COc1ccc(CC(Sc2nnc(N)s2)B2OC3CCC4(C)C(C)CC4C3(C)O2)c(OC(=O)OC(C)(C)C)c1C=O
• InChI: InChI=1S/C28H38BN3O7S2.C5H12O/c1-15-12-19-27(15,5)11-10-20-28(19,6)39-29(38-20)21(40-24-32-31-23(30)41-24)13-16-8-9-18(35-7)17(14-33)22(16)36-25(34)37-26(2,3)4;1-3-4-5-6-2/h8-9,14-15,19-21H,10-13H2,1-7H3,(H2,30,31);3-5H2,1-2H3
• InChIKey: LNLVOSAKHPWCGT-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 141.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.72
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane?

The IUPAC name of [6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane (CID 144990774) is [6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane.

What is the SMILES notation for [6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane?

The canonical SMILES for [6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane is CCCCOC.COc1ccc(CC(Sc2nnc(N)s2)B2OC3CCC4(C)C(C)CC4C3(C)O2)c(OC(=O)OC(C)(C)C)c1C=O.

What is the InChIKey of [6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane?

The InChIKey is LNLVOSAKHPWCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BN3O7S2.C5H12O/c1-15-12-19-27(15,5)11-10-20-28(19,6)39-29(38-20)21(40-24-32-31-23(30)41-24)13-16-8-9-18(35-7)17(14-33)22(16)36-25(34)37-26(2,3)4;1-3-4-5-6-2/h8-9,14-15,19-21H,10-13H2,1-7H3,(H2,30,31);3-5H2,1-2H3.

What are the key properties of [6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane?

[6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane has a molecular weight of 691.72 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1,4,5-trimethyl-9,11-dioxa-10-boratricyclo[6.3.0.02,5]undecan-10-yl)ethyl]-2-formyl-3-methoxyphenyl] tert-butyl carbonate;1-methoxybutane is sourced from PubChem (CID 144990774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).