[[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate

C27H39N9O8S2 — CID 155373126

About [[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate

[[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate (PubChem CID 155373126) has the molecular formula C27H39N9O8S2 and a molecular weight of 681.80 g/mol. Its IUPAC name is [[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate.

Molecular Properties

• Compound Name: [[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate
• PubChem CID: 155373126
• Molecular Formula: C27H39N9O8S2
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.24
• IUPAC Name: [[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate
• SMILES: CC(NC(=O)/C(=N\OCCOc1ccc2c(c1)CN(/C(N)=N/C1CCNCC1)C2)c1csc(N)n1)C(C)(C)N(C=O)OS(=O)(=O)O
• InChI: InChI=1S/C27H39N9O8S2/c1-17(27(2,3)36(16-37)44-46(39,40)41)31-24(38)23(22-15-45-26(29)33-22)34-43-11-10-42-21-5-4-18-13-35(14-19(18)12-21)25(28)32-20-6-8-30-9-7-20/h4-5,12,15-17,20,30H,6-11,13-14H2,1-3H3,(H2,28,32)(H2,29,33)(H,31,38)(H,39,40,41)/b34-23-
• InChIKey: IFLXSAIQWCYHJD-XSVYLIDLSA-N
• XLogP: 0.38
• TPSA: 236.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	5
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate?

The IUPAC name of [[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate (CID 155373126) is [[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate.

What is the SMILES notation for [[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate?

The canonical SMILES for [[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate is CC(NC(=O)/C(=N\OCCOc1ccc2c(c1)CN(/C(N)=N/C1CCNCC1)C2)c1csc(N)n1)C(C)(C)N(C=O)OS(=O)(=O)O.

What is the InChIKey of [[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate?

The InChIKey is IFLXSAIQWCYHJD-XSVYLIDLSA-N. The full InChI is InChI=1S/C27H39N9O8S2/c1-17(27(2,3)36(16-37)44-46(39,40)41)31-24(38)23(22-15-45-26(29)33-22)34-43-11-10-42-21-5-4-18-13-35(14-19(18)12-21)25(28)32-20-6-8-30-9-7-20/h4-5,12,15-17,20,30H,6-11,13-14H2,1-3H3,(H2,28,32)(H2,29,33)(H,31,38)(H,39,40,41)/b34-23-.

What are the key properties of [[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate?

[[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate has a molecular weight of 681.80 g/mol, XLogP of 0.38, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[[2-(N'-piperidin-4-ylcarbamimidoyl)-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]acetyl]amino]-2-methylbutan-2-yl]-formylamino] hydrogen sulfate is sourced from PubChem (CID 155373126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).