methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C107H136F6N6O16 — CID 159252873

About methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 159252873) has the molecular formula C107H136F6N6O16 and a molecular weight of 1876.28 g/mol. Its IUPAC name is methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 159252873
• Molecular Formula: C107H136F6N6O16
• Molecular Weight: 1876.28 g/mol
• Exact Mass: 1874.99
• IUPAC Name: methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc([C@@H]2CC[C@@H](c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)(C)C)cc3)N2c2ccc(C(F)(F)F)cc2)cc1)C(C)(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc([C@H]2CC[C@H](c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)(C)C)cc3)N2c2ccc(C(F)(F)F)cc2)cc1)C(C)(C)C
• InChI: InChI=1S/2C53H66F3N3O8.CH4/c2*1-51(2,3)39(31-47(62)66-7)49(64)57-27-9-11-43(57)45(60)29-33-13-17-35(18-14-33)41-25-26-42(59(41)38-23-21-37(22-24-38)53(54,55)56)36-19-15-34(16-20-36)30-46(61)44-12-10-28-58(44)50(65)40(52(4,5)6)32-48(63)67-8;/h2*13-24,39-44H,9-12,25-32H2,1-8H3;1H4/t39-,40-,41+,42+,43+,44+;39-,40-,41-,42-,43+,44+;/m11./s1
• InChIKey: KVNHTZDZPUMTFE-HKSRAPKVSA-N
• XLogP: 19.52
• TPSA: 261.20 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1876.28
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 159252873) is methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc([C@@H]2CC[C@@H](c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)(C)C)cc3)N2c2ccc(C(F)(F)F)cc2)cc1)C(C)(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc([C@H]2CC[C@H](c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)(C)C)cc3)N2c2ccc(C(F)(F)F)cc2)cc1)C(C)(C)C.

What is the InChIKey of methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is KVNHTZDZPUMTFE-HKSRAPKVSA-N. The full InChI is InChI=1S/2C53H66F3N3O8.CH4/c2*1-51(2,3)39(31-47(62)66-7)49(64)57-27-9-11-43(57)45(60)29-33-13-17-35(18-14-33)41-25-26-42(59(41)38-23-21-37(22-24-38)53(54,55)56)36-19-15-34(16-20-36)30-46(61)44-12-10-28-58(44)50(65)40(52(4,5)6)32-48(63)67-8;/h2*13-24,39-44H,9-12,25-32H2,1-8H3;1H4/t39-,40-,41+,42+,43+,44+;39-,40-,41-,42-,43+,44+;/m11./s1.

What are the key properties of methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 1876.28 g/mol, XLogP of 19.52, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 159252873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).