methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate

C48H53N3O7 — CID 162153196

About methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate

methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate (PubChem CID 162153196) has the molecular formula C48H53N3O7 and a molecular weight of 783.97 g/mol. Its IUPAC name is methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate
• PubChem CID: 162153196
• Molecular Formula: C48H53N3O7
• Molecular Weight: 783.97 g/mol
• Exact Mass: 783.39
• IUPAC Name: methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate
• SMILES: COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc(CN(Cc2ccc(CC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCO3)cc2)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C48H53N3O7/c1-57-46(54)31-40(38-11-4-2-5-12-38)47(55)50-26-8-15-41(50)43(52)29-34-18-22-36(23-19-34)32-49(39-13-6-3-7-14-39)33-37-24-20-35(21-25-37)30-44(53)42-16-9-27-51(42)48(56)45-17-10-28-58-45/h2-7,11-14,18-25,40-42,45H,8-10,15-17,26-33H2,1H3/t40-,41+,42+,45+/m1/s1
• InChIKey: JDONVPRYNPKEJU-QPIRWJBLSA-N
• XLogP: 6.62
• TPSA: 113.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.97
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate?

The IUPAC name of methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate (CID 162153196) is methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate.

What is the SMILES notation for methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate?

The canonical SMILES for methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate is COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc(CN(Cc2ccc(CC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCO3)cc2)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate?

The InChIKey is JDONVPRYNPKEJU-QPIRWJBLSA-N. The full InChI is InChI=1S/C48H53N3O7/c1-57-46(54)31-40(38-11-4-2-5-12-38)47(55)50-26-8-15-41(50)43(52)29-34-18-22-36(23-19-34)32-49(39-13-6-3-7-14-39)33-37-24-20-35(21-25-37)30-44(53)42-16-9-27-51(42)48(56)45-17-10-28-58-45/h2-7,11-14,18-25,40-42,45H,8-10,15-17,26-33H2,1H3/t40-,41+,42+,45+/m1/s1.

What are the key properties of methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate?

methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate has a molecular weight of 783.97 g/mol, XLogP of 6.62, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-oxo-4-[(2S)-2-[2-[4-[[N-[[4-[2-oxo-2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]ethyl]phenyl]methyl]anilino]methyl]phenyl]acetyl]pyrrolidin-1-yl]-3-phenylbutanoate is sourced from PubChem (CID 162153196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).