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

C59H82F8N4O17 — CID 134521941

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

(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 134521941) has the molecular formula C59H82F8N4O17 and a molecular weight of 1271.30 g/mol. Its IUPAC name is (2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]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-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
• PubChem CID: 134521941
• Molecular Formula: C59H82F8N4O17
• Molecular Weight: 1271.30 g/mol
• Exact Mass: 1270.55
• IUPAC Name: (2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
• SMILES: CC(C)C[C@H](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)N(C)C(=O)[C@@H](Cc1ccc(OC(F)(F)F)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C59H82F8N4O17/c1-32(2)26-40(50(77)82-34(5)46(72)70(16)43(31-57(12,13)61)53(80)85-45(49(75)76)29-37-20-24-39(25-21-37)87-59(65,66)67)68(14)48(74)44(28-36-18-22-38(23-19-36)86-58(62,63)64)84-52(79)42(30-56(10,11)60)69(15)47(73)35(6)83-51(78)41(27-33(3)4)71(17)54(81)88-55(7,8)9/h18-25,32-35,40-45H,26-31H2,1-17H3,(H,75,76)/t34-,35-,40-,41+,42+,43+,44-,45-/m1/s1
• InChIKey: TTXDMVZKIYFROE-NCQPDPGOSA-N
• XLogP: 9.13
• TPSA: 251.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.30
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]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-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 134521941) is (2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]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-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]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-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid is CC(C)C[C@H](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)N(C)C(=O)[C@@H](Cc1ccc(OC(F)(F)F)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C.

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

The InChIKey is TTXDMVZKIYFROE-NCQPDPGOSA-N. The full InChI is InChI=1S/C59H82F8N4O17/c1-32(2)26-40(50(77)82-34(5)46(72)70(16)43(31-57(12,13)61)53(80)85-45(49(75)76)29-37-20-24-39(25-21-37)87-59(65,66)67)68(14)48(74)44(28-36-18-22-38(23-19-36)86-58(62,63)64)84-52(79)42(30-56(10,11)60)69(15)47(73)35(6)83-51(78)41(27-33(3)4)71(17)54(81)88-55(7,8)9/h18-25,32-35,40-45H,26-31H2,1-17H3,(H,75,76)/t34-,35-,40-,41+,42+,43+,44-,45-/m1/s1.

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

(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]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 1271.30 g/mol, XLogP of 9.13, 30 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]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 134521941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).