(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C₆₉H₁₀₃Cl₂F₃N₆O₁₇ — CID 159324654

About (2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 159324654) has the molecular formula C₆₉H₁₀₃Cl₂F₃N₆O₁₇ and a molecular weight of 1416.51 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 159324654
• Molecular Formula: C₆₉H₁₀₃Cl₂F₃N₆O₁₇
• Molecular Weight: 1416.51 g/mol
• Exact Mass: 1414.67
• IUPAC Name: (2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: C.C=CCOC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(C)(C)C.C=CCOC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](N)C(C)(C)C.CC(C)(C)OC(=O)CC(C(=O)O)C1CCCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H48ClN3O7.C19H26ClN3O4.C14H24O4.C2HF3O2.CH4/c1-8-16-42-30(40)25-17-23(43-27-15-14-22(34)19-35-27)20-37(25)29(39)24(32(2,3)4)18-26(38)28(21-12-10-9-11-13-21)36-31(41)44-33(5,6)7;1-5-8-26-18(25)14-9-13(27-15-7-6-12(20)10-22-15)11-23(14)17(24)16(21)19(2,3)4;1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10;3-2(4,5)1(6)7;/h8,14-15,19,21,23-25,28H,1,9-13,16-18,20H2,2-7H3,(H,36,41);5-7,10,13-14,16H,1,8-9,11,21H2,2-4H3;10-11H,4-9H2,1-3H3,(H,16,17);(H,6,7);1H4/t23-,24-,25+,28+;13-,14+,16-;;;/m11.../s1
• InChIKey: HJTGLJDWRWZJBY-KHFKXGNESA-N
• XLogP: 12.36
• TPSA: 319.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.51
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 159324654) is (2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is C.C=CCOC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(C)(C)C.C=CCOC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](N)C(C)(C)C.CC(C)(C)OC(=O)CC(C(=O)O)C1CCCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is HJTGLJDWRWZJBY-KHFKXGNESA-N. The full InChI is InChI=1S/C33H48ClN3O7.C19H26ClN3O4.C14H24O4.C2HF3O2.CH4/c1-8-16-42-30(40)25-17-23(43-27-15-14-22(34)19-35-27)20-37(25)29(39)24(32(2,3)4)18-26(38)28(21-12-10-9-11-13-21)36-31(41)44-33(5,6)7;1-5-8-26-18(25)14-9-13(27-15-7-6-12(20)10-22-15)11-23(14)17(24)16(21)19(2,3)4;1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10;3-2(4,5)1(6)7;/h8,14-15,19,21,23-25,28H,1,9-13,16-18,20H2,2-7H3,(H,36,41);5-7,10,13-14,16H,1,8-9,11,21H2,2-4H3;10-11H,4-9H2,1-3H3,(H,16,17);(H,6,7);1H4/t23-,24-,25+,28+;13-,14+,16-;;;/m11.../s1.

What are the key properties of (2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?

(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 1416.51 g/mol, XLogP of 12.36, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159324654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159324654 — identifiers, structure, computed properties (public domain)

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