[4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

C38H48N6O7S — CID 71566168

About [4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

[4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 71566168) has the molecular formula C38H48N6O7S and a molecular weight of 732.90 g/mol. Its IUPAC name is [4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
• PubChem CID: 71566168
• Molecular Formula: C38H48N6O7S
• Molecular Weight: 732.90 g/mol
• Exact Mass: 732.33
• IUPAC Name: [4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
• SMILES: CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4c3OCC(=O)N4)ccc21)C1CCC(OC(=O)C(O)(c2cccs2)C2CCCC2)CC1
• InChI: InChI=1S/C38H48N6O7S/c1-43(26-10-12-27(13-11-26)51-37(48)38(49,25-6-2-3-7-25)33-8-4-19-52-33)17-5-18-44-30-15-9-24(20-29(30)41-42-44)21-39-22-32(46)28-14-16-31(45)35-36(28)50-23-34(47)40-35/h4,8-9,14-16,19-20,25-27,32,39,45-46,49H,2-3,5-7,10-13,17-18,21-23H2,1H3,(H,40,47)/t26?,27?,32-,38?/m0/s1
• InChIKey: WNYTURUPCKQEMA-XDYMNWLQSA-N
• XLogP: 4.61
• TPSA: 171.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.90
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?

The IUPAC name of [4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (CID 71566168) is [4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.

What is the SMILES notation for [4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?

The canonical SMILES for [4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4c3OCC(=O)N4)ccc21)C1CCC(OC(=O)C(O)(c2cccs2)C2CCCC2)CC1.

What is the InChIKey of [4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?

The InChIKey is WNYTURUPCKQEMA-XDYMNWLQSA-N. The full InChI is InChI=1S/C38H48N6O7S/c1-43(26-10-12-27(13-11-26)51-37(48)38(49,25-6-2-3-7-25)33-8-4-19-52-33)17-5-18-44-30-15-9-24(20-29(30)41-42-44)21-39-22-32(46)28-14-16-31(45)35-36(28)50-23-34(47)40-35/h4,8-9,14-16,19-20,25-27,32,39,45-46,49H,2-3,5-7,10-13,17-18,21-23H2,1H3,(H,40,47)/t26?,27?,32-,38?/m0/s1.

What are the key properties of [4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?

[4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 732.90 g/mol, XLogP of 4.61, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 71566168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).