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

C61H86F8N4O15S2 — CID 134521952

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

(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid (PubChem CID 134521952) has the molecular formula C61H86F8N4O15S2 and a molecular weight of 1331.49 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
• PubChem CID: 134521952
• Molecular Formula: C61H86F8N4O15S2
• Molecular Weight: 1331.49 g/mol
• Exact Mass: 1330.54
• IUPAC Name: (2S)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
• SMILES: C[C@@H](OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@@H](Cc1ccc(SC(F)(F)F)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(SC(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C61H86F8N4O15S2/c1-34(46(74)71(17)43(33-59(14,15)63)53(82)87-45(49(77)78)29-37-22-26-39(27-23-37)90-61(67,68)69)84-50(79)40(30-55(3,4)5)72(18)48(76)44(28-36-20-24-38(25-21-36)89-60(64,65)66)86-52(81)42(32-58(12,13)62)70(16)47(75)35(2)85-51(80)41(31-56(6,7)8)73(19)54(83)88-57(9,10)11/h20-27,34-35,40-45H,28-33H2,1-19H3,(H,77,78)/t34-,35-,40+,41+,42+,43+,44+,45+/m1/s1
• InChIKey: HYGAVBDCCXTTEM-BUJINUEWSA-N
• XLogP: 11.33
• TPSA: 232.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.49
LogP ≤ 5	11.33
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 (2S)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid (CID 134521952) is (2S)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid.

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

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

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

The InChIKey is HYGAVBDCCXTTEM-BUJINUEWSA-N. The full InChI is InChI=1S/C61H86F8N4O15S2/c1-34(46(74)71(17)43(33-59(14,15)63)53(82)87-45(49(77)78)29-37-22-26-39(27-23-37)90-61(67,68)69)84-50(79)40(30-55(3,4)5)72(18)48(76)44(28-36-20-24-38(25-21-36)89-60(64,65)66)86-52(81)42(32-58(12,13)62)70(16)47(75)35(2)85-51(80)41(31-56(6,7)8)73(19)54(83)88-57(9,10)11/h20-27,34-35,40-45H,28-33H2,1-19H3,(H,77,78)/t34-,35-,40+,41+,42+,43+,44+,45+/m1/s1.

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

(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid has a molecular weight of 1331.49 g/mol, XLogP of 11.33, 28 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 134521952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).