(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid

C133H200F4N8O32 — CID 161471401

About (2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid

(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid (PubChem CID 161471401) has the molecular formula C133H200F4N8O32 and a molecular weight of 2499.08 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid
• PubChem CID: 161471401
• Molecular Formula: C133H200F4N8O32
• Molecular Weight: 2499.08 g/mol
• Exact Mass: 2497.42
• IUPAC Name: (2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid
• SMILES: CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)O.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](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C69H104F2N4O17.C64H96F2N4O15/c1-42(56(76)72(16)52(40-68(12,13)70)62(83)90-54(36-44-20-24-46(25-21-44)48-28-32-86-33-29-48)57(77)74(18)51(39-66(6,7)8)61(82)89-43(2)59(79)80)88-60(81)50(38-65(3,4)5)73(17)58(78)55(37-45-22-26-47(27-23-45)49-30-34-87-35-31-49)91-63(84)53(41-69(14,15)71)75(19)64(85)92-67(9,10)11;1-39(82-58(77)48(36-61(3,4)5)69(15)54(72)51(84-57(76)47(67-13)35-63(9,10)65)33-41-17-21-43(22-18-41)45-25-29-80-30-26-45)53(71)68(14)50(38-64(11,12)66)60(79)85-52(34-42-19-23-44(24-20-42)46-27-31-81-32-28-46)55(73)70(16)49(37-62(6,7)8)59(78)83-40(2)56(74)75/h20-27,42-43,48-55H,28-41H2,1-19H3,(H,79,80);17-24,39-40,45-52,67H,25-38H2,1-16H3,(H,74,75)/t42-,43-,50+,51+,52+,53+,54-,55-;39-,40-,47+,48+,49+,50+,51-,52-/m11/s1
• InChIKey: WDDBODAPTYVDOP-HKILLFEVSA-N
• XLogP: 18.15
• TPSA: 485.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 56
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2499.08
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid?

The IUPAC name of (2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid (CID 161471401) is (2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid.

What is the SMILES notation for (2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid?

The canonical SMILES for (2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid is CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)O.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](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid?

The InChIKey is WDDBODAPTYVDOP-HKILLFEVSA-N. The full InChI is InChI=1S/C69H104F2N4O17.C64H96F2N4O15/c1-42(56(76)72(16)52(40-68(12,13)70)62(83)90-54(36-44-20-24-46(25-21-44)48-28-32-86-33-29-48)57(77)74(18)51(39-66(6,7)8)61(82)89-43(2)59(79)80)88-60(81)50(38-65(3,4)5)73(17)58(78)55(37-45-22-26-47(27-23-45)49-30-34-87-35-31-49)91-63(84)53(41-69(14,15)71)75(19)64(85)92-67(9,10)11;1-39(82-58(77)48(36-61(3,4)5)69(15)54(72)51(84-57(76)47(67-13)35-63(9,10)65)33-41-17-21-43(22-18-41)45-25-29-80-30-26-45)53(71)68(14)50(38-64(11,12)66)60(79)85-52(34-42-19-23-44(24-20-42)46-27-31-81-32-28-46)55(73)70(16)49(37-62(6,7)8)59(78)83-40(2)56(74)75/h20-27,42-43,48-55H,28-41H2,1-19H3,(H,79,80);17-24,39-40,45-52,67H,25-38H2,1-16H3,(H,74,75)/t42-,43-,50+,51+,52+,53+,54-,55-;39-,40-,47+,48+,49+,50+,51-,52-/m11/s1.

What are the key properties of (2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid?

(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid has a molecular weight of 2499.08 g/mol, XLogP of 18.15, 56 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid is sourced from PubChem (CID 161471401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).