3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate

C36H46N2O9S2 — CID 67097711

About 3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate

3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate (PubChem CID 67097711) has the molecular formula C36H46N2O9S2 and a molecular weight of 714.90 g/mol. Its IUPAC name is 3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate.

Molecular Properties

• Compound Name: 3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate
• PubChem CID: 67097711
• Molecular Formula: C36H46N2O9S2
• Molecular Weight: 714.90 g/mol
• Exact Mass: 714.26
• IUPAC Name: 3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate
• SMILES: CC(=O)OCCCS(=O)(=O)NC(=O)c1ccc(-c2ccc(OCCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1SC(C)C
• InChI: InChI=1S/C36H46N2O9S2/c1-25(2)48-33-23-29(15-18-31(33)34(41)37-49(43,44)22-10-20-45-26(3)39)27-13-16-30(17-14-27)46-21-19-38(35(42)47-36(4,5)6)24-32(40)28-11-8-7-9-12-28/h7-9,11-18,23,25,32,40H,10,19-22,24H2,1-6H3,(H,37,41)/t32-/m0/s1
• InChIKey: QXGVRBPTZHCBOX-YTTGMZPUSA-N
• XLogP: 6.22
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.90
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate?

The IUPAC name of 3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate (CID 67097711) is 3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate.

What is the SMILES notation for 3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate?

The canonical SMILES for 3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate is CC(=O)OCCCS(=O)(=O)NC(=O)c1ccc(-c2ccc(OCCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1SC(C)C.

What is the InChIKey of 3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate?

The InChIKey is QXGVRBPTZHCBOX-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H46N2O9S2/c1-25(2)48-33-23-29(15-18-31(33)34(41)37-49(43,44)22-10-20-45-26(3)39)27-13-16-30(17-14-27)46-21-19-38(35(42)47-36(4,5)6)24-32(40)28-11-8-7-9-12-28/h7-9,11-18,23,25,32,40H,10,19-22,24H2,1-6H3,(H,37,41)/t32-/m0/s1.

What are the key properties of 3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate?

3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate has a molecular weight of 714.90 g/mol, XLogP of 6.22, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate is sourced from PubChem (CID 67097711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).