propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C28H33N5O6S — CID 3970765

About propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3970765) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 3970765
• Molecular Formula: C28H33N5O6S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.22
• IUPAC Name: propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1C(NC(=O)c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C28H33N5O6S/c1-6-33-25(24(16(2)3)30-26(35)18-10-11-21-22(13-18)38-15-37-21)31-32-28(33)40-14-23(34)29-20-9-7-8-19(12-20)27(36)39-17(4)5/h7-13,16-17,24H,6,14-15H2,1-5H3,(H,29,34)(H,30,35)
• InChIKey: NEZZFOFHWGTNCI-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3970765) is propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1C(NC(=O)c1ccc2c(c1)OCO2)C(C)C.

What is the InChIKey of propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is NEZZFOFHWGTNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-6-33-25(24(16(2)3)30-26(35)18-10-11-21-22(13-18)38-15-37-21)31-32-28(33)40-14-23(34)29-20-9-7-8-19(12-20)27(36)39-17(4)5/h7-13,16-17,24H,6,14-15H2,1-5H3,(H,29,34)(H,30,35).

What are the key properties of propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 567.67 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[2-[[5-[1-(1,3-benzodioxole-5-carbonylamino)-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3970765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).