[4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate

C23H29F6IN5O8- — CID 155698913

About [4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate

[4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate (PubChem CID 155698913) has the molecular formula C23H29F6IN5O8- and a molecular weight of 744.40 g/mol. Its IUPAC name is [4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: [4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate
• PubChem CID: 155698913
• Molecular Formula: C23H29F6IN5O8-
• Molecular Weight: 744.40 g/mol
• Exact Mass: 744.10
• IUPAC Name: [4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate
• SMILES: COC(C)(C)C(=O)NC(CCC/N=C(\N)NC(=O)OCc1ccc(N([O-])I=O)cc1)C(=O)COC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H29F6IN5O8/c1-21(2,41-3)18(37)33-15(16(36)12-42-17(22(24,25)26)23(27,28)29)5-4-10-32-19(31)34-20(38)43-11-13-6-8-14(9-7-13)35(40)30-39/h6-9,15,17H,4-5,10-12H2,1-3H3,(H,33,37)(H3,31,32,34,38)/q-1
• InChIKey: ACYNDSYKNNEMKX-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 184.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.40
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate?

The IUPAC name of [4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate (CID 155698913) is [4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate.

What is the SMILES notation for [4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate?

The canonical SMILES for [4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate is COC(C)(C)C(=O)NC(CCC/N=C(\N)NC(=O)OCc1ccc(N([O-])I=O)cc1)C(=O)COC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate?

The InChIKey is ACYNDSYKNNEMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F6IN5O8/c1-21(2,41-3)18(37)33-15(16(36)12-42-17(22(24,25)26)23(27,28)29)5-4-10-32-19(31)34-20(38)43-11-13-6-8-14(9-7-13)35(40)30-39/h6-9,15,17H,4-5,10-12H2,1-3H3,(H,33,37)(H3,31,32,34,38)/q-1.

What are the key properties of [4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate?

[4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate has a molecular weight of 744.40 g/mol, XLogP of 3.53, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate is sourced from PubChem (CID 155698913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).