methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate

C55H65N3O8 — CID 158141774

About methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate

methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 158141774) has the molecular formula C55H65N3O8 and a molecular weight of 896.14 g/mol. Its IUPAC name is methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

• Compound Name: methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate
• PubChem CID: 158141774
• Molecular Formula: C55H65N3O8
• Molecular Weight: 896.14 g/mol
• Exact Mass: 895.48
• IUPAC Name: methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc(CN(Cc2ccc(CC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)[C@H]3CCCO3)c3ccccc3)cc2)c2ccccc2)cc1)C(C)(C)C
• InChI: InChI=1S/C55H65N3O8/c1-55(2,3)45(35-52(62)65-4)54(64)58-30-12-19-47(58)49(60)33-39-23-27-41(28-24-39)37-56(43-16-9-6-10-17-43)36-40-25-21-38(22-26-40)32-48(59)46-18-11-29-57(46)53(63)44(42-14-7-5-8-15-42)34-50(61)51-20-13-31-66-51/h5-10,14-17,21-28,44-47,51H,11-13,18-20,29-37H2,1-4H3/t44-,45-,46+,47+,51-/m1/s1
• InChIKey: FUAKWXDDUCUFBZ-KYAQUUHPSA-N
• XLogP: 8.25
• TPSA: 130.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.14
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate?

The IUPAC name of methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate (CID 158141774) is methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate.

What is the SMILES notation for methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate?

The canonical SMILES for methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc(CN(Cc2ccc(CC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)[C@H]3CCCO3)c3ccccc3)cc2)c2ccccc2)cc1)C(C)(C)C.

What is the InChIKey of methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate?

The InChIKey is FUAKWXDDUCUFBZ-KYAQUUHPSA-N. The full InChI is InChI=1S/C55H65N3O8/c1-55(2,3)45(35-52(62)65-4)54(64)58-30-12-19-47(58)49(60)33-39-23-27-41(28-24-39)37-56(43-16-9-6-10-17-43)36-40-25-21-38(22-26-40)32-48(59)46-18-11-29-57(46)53(63)44(42-14-7-5-8-15-42)34-50(61)51-20-13-31-66-51/h5-10,14-17,21-28,44-47,51H,11-13,18-20,29-37H2,1-4H3/t44-,45-,46+,47+,51-/m1/s1.

What are the key properties of methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate?

methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 896.14 g/mol, XLogP of 8.25, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4,4-dimethyl-3-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2R)-4-oxo-4-[(2R)-oxolan-2-yl]-2-phenylbutanoyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 158141774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).