(2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C55H76F8N4O15 — CID 139569450

About (2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid

(2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 139569450) has the molecular formula C55H76F8N4O15 and a molecular weight of 1185.21 g/mol. Its IUPAC name is (2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
• PubChem CID: 139569450
• Molecular Formula: C55H76F8N4O15
• Molecular Weight: 1185.21 g/mol
• Exact Mass: 1184.52
• IUPAC Name: (2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
• SMILES: CN[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CCC(C)(C)F)C(=O)O[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C55H76F8N4O15/c1-30(2)25-38(64-11)48(73)77-32(5)44(68)65(12)39(23-24-52(7,8)56)49(74)79-42(27-34-15-19-36(20-16-34)81-54(58,59)60)46(70)66(13)40(26-31(3)4)50(75)78-33(6)45(69)67(14)41(29-53(9,10)57)51(76)80-43(47(71)72)28-35-17-21-37(22-18-35)82-55(61,62)63/h15-22,30-33,38-43,64H,23-29H2,1-14H3,(H,71,72)/t32-,33-,38+,39+,40+,41-,42-,43-/m1/s1
• InChIKey: UDMIAUIPVUKLTL-LWJCZNMYSA-N
• XLogP: 7.87
• TPSA: 233.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.21
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid?

The IUPAC name of (2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 139569450) is (2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid?

The canonical SMILES for (2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid is CN[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CCC(C)(C)F)C(=O)O[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid?

The InChIKey is UDMIAUIPVUKLTL-LWJCZNMYSA-N. The full InChI is InChI=1S/C55H76F8N4O15/c1-30(2)25-38(64-11)48(73)77-32(5)44(68)65(12)39(23-24-52(7,8)56)49(74)79-42(27-34-15-19-36(20-16-34)81-54(58,59)60)46(70)66(13)40(26-31(3)4)50(75)78-33(6)45(69)67(14)41(29-53(9,10)57)51(76)80-43(47(71)72)28-35-17-21-37(22-18-35)82-55(61,62)63/h15-22,30-33,38-43,64H,23-29H2,1-14H3,(H,71,72)/t32-,33-,38+,39+,40+,41-,42-,43-/m1/s1.

What are the key properties of (2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid?

(2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 1185.21 g/mol, XLogP of 7.87, 31 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 139569450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).