[(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate

C77H112F2N4O17 — CID 155282542

About [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate

[(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate (PubChem CID 155282542) has the molecular formula C77H112F2N4O17 and a molecular weight of 1403.75 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate
• PubChem CID: 155282542
• Molecular Formula: C77H112F2N4O17
• Molecular Weight: 1403.75 g/mol
• Exact Mass: 1402.80
• IUPAC Name: [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate
• SMILES: C[C@@H](OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](CCc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C77H112F2N4O17/c1-49(96-68(88)58(44-73(3,4)5)81(17)65(85)62(34-29-51-25-30-54(31-26-51)56-35-39-93-40-36-56)98-71(91)61(47-77(14,15)79)83(19)72(92)100-75(9,10)11)64(84)80(16)60(46-76(12,13)78)70(90)99-63(43-52-27-32-55(33-28-52)57-37-41-94-42-38-57)66(86)82(18)59(45-74(6,7)8)69(89)97-50(2)67(87)95-48-53-23-21-20-22-24-53/h20-28,30-33,49-50,56-63H,29,34-48H2,1-19H3/t49-,50-,58+,59+,60+,61+,62-,63-/m1/s1
• InChIKey: RUYBFFUPCPYZLL-QPUCCXIYSA-N
• XLogP: 11.95
• TPSA: 240.43 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.75
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate?

The IUPAC name of [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate (CID 155282542) is [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate?

The canonical SMILES for [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate is C[C@@H](OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](CCc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate?

The InChIKey is RUYBFFUPCPYZLL-QPUCCXIYSA-N. The full InChI is InChI=1S/C77H112F2N4O17/c1-49(96-68(88)58(44-73(3,4)5)81(17)65(85)62(34-29-51-25-30-54(31-26-51)56-35-39-93-40-36-56)98-71(91)61(47-77(14,15)79)83(19)72(92)100-75(9,10)11)64(84)80(16)60(46-76(12,13)78)70(90)99-63(43-52-27-32-55(33-28-52)57-37-41-94-42-38-57)66(86)82(18)59(45-74(6,7)8)69(89)97-50(2)67(87)95-48-53-23-21-20-22-24-53/h20-28,30-33,49-50,56-63H,29,34-48H2,1-19H3/t49-,50-,58+,59+,60+,61+,62-,63-/m1/s1.

What are the key properties of [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate?

[(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate has a molecular weight of 1403.75 g/mol, XLogP of 11.95, 31 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate is sourced from PubChem (CID 155282542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).