[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate

C52H68F2N6O11S — CID 147970289

About [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate

[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate (PubChem CID 147970289) has the molecular formula C52H68F2N6O11S and a molecular weight of 1023.21 g/mol. Its IUPAC name is [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate.

Molecular Properties

• Compound Name: [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate
• PubChem CID: 147970289
• Molecular Formula: C52H68F2N6O11S
• Molecular Weight: 1023.21 g/mol
• Exact Mass: 1022.46
• IUPAC Name: [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(OCc2cn(C)nn2)c(F)c1F
• InChI: InChI=1S/C52H68F2N6O11S/c1-34(2)25-42(55-50(64)38(18-17-36-13-9-7-10-14-36)28-41(61)31-60-21-23-69-24-22-60)44(62)29-39(27-37-15-11-8-12-16-37)51(65)56-43(26-35(3)4)49(63)52(5,66)33-71-72(67,68)46-20-19-45(47(53)48(46)54)70-32-40-30-59(6)58-57-40/h7-16,19-20,30,34-35,38-39,42-43,66H,17-18,21-29,31-33H2,1-6H3,(H,55,64)(H,56,65)/t38-,39-,42+,43+,52?/m1/s1
• InChIKey: IREXYFCNYQLNQK-XYZOSKFYSA-N
• XLogP: 5.12
• TPSA: 225.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.21
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate?

The IUPAC name of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate (CID 147970289) is [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate.

What is the SMILES notation for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate?

The canonical SMILES for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(OCc2cn(C)nn2)c(F)c1F.

What is the InChIKey of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate?

The InChIKey is IREXYFCNYQLNQK-XYZOSKFYSA-N. The full InChI is InChI=1S/C52H68F2N6O11S/c1-34(2)25-42(55-50(64)38(18-17-36-13-9-7-10-14-36)28-41(61)31-60-21-23-69-24-22-60)44(62)29-39(27-37-15-11-8-12-16-37)51(65)56-43(26-35(3)4)49(63)52(5,66)33-71-72(67,68)46-20-19-45(47(53)48(46)54)70-32-40-30-59(6)58-57-40/h7-16,19-20,30,34-35,38-39,42-43,66H,17-18,21-29,31-33H2,1-6H3,(H,55,64)(H,56,65)/t38-,39-,42+,43+,52?/m1/s1.

What are the key properties of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate?

[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate has a molecular weight of 1023.21 g/mol, XLogP of 5.12, 29 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonate is sourced from PubChem (CID 147970289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).