methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C53H67N3O8 — CID 159478554

About methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 159478554) has the molecular formula C53H67N3O8 and a molecular weight of 874.13 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 159478554
• Molecular Formula: C53H67N3O8
• Molecular Weight: 874.13 g/mol
• Exact Mass: 873.49
• IUPAC Name: methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC=C1C(=O)Cc1ccc([C@@H]2CC[C@@H](c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)C)cc2)cc1)C(C)C
• InChI: InChI=1S/C53H67N3O8/c1-33(2)38-21-23-41(24-22-38)56-44(39-17-13-36(14-18-39)29-48(57)46-11-9-27-54(46)52(61)42(34(3)4)31-50(59)63-7)25-26-45(56)40-19-15-37(16-20-40)30-49(58)47-12-10-28-55(47)53(62)43(35(5)6)32-51(60)64-8/h11,13-24,33-35,42-45,47H,9-10,12,25-32H2,1-8H3/t42-,43-,44-,45-,47-/m0/s1
• InChIKey: LWRUWCWBRKHTSG-KRLHNBHHSA-N
• XLogP: 8.89
• TPSA: 130.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.13
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 159478554) is methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC=C1C(=O)Cc1ccc([C@@H]2CC[C@@H](c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)C)cc2)cc1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is LWRUWCWBRKHTSG-KRLHNBHHSA-N. The full InChI is InChI=1S/C53H67N3O8/c1-33(2)38-21-23-41(24-22-38)56-44(39-17-13-36(14-18-39)29-48(57)46-11-9-27-54(46)52(61)42(34(3)4)31-50(59)63-7)25-26-45(56)40-19-15-37(16-20-40)30-49(58)47-12-10-28-55(47)53(62)43(35(5)6)32-51(60)64-8/h11,13-24,33-35,42-45,47H,9-10,12,25-32H2,1-8H3/t42-,43-,44-,45-,47-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 874.13 g/mol, XLogP of 8.89, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2,3-dihydropyrrol-5-yl]-2-oxoethyl]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 159478554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).