Methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C₄₄H₅₄N₄O₆ — CID 123242700

About Methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

Methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 123242700) has the molecular formula C₄₄H₅₄N₄O₆ and a molecular weight of 734.94 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: Methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 123242700
• Molecular Formula: C₄₄H₅₄N₄O₆
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.40
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1cc(-c2ccc(-c3ccc(-c4ccc([C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]4)cc3)cc2)c[nH]1)C(C)C
• InChI: InChI=1S/C44H54N4O6/c1-27(2)34(24-41(49)53-5)43(51)47-21-7-9-39(47)37-20-19-36(46-37)32-17-15-30(16-18-32)29-11-13-31(14-12-29)33-23-38(45-26-33)40-10-8-22-48(40)44(52)35(28(3)4)25-42(50)54-6/h11-20,23,26-28,34-35,39-40,45-46H,7-10,21-22,24-25H2,1-6H3/t34-,35-,39-,40-/m0/s1
• InChIKey: GJGMPDKHBQOFJL-HOSOATPESA-N
• XLogP: 8.34
• TPSA: 124.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of Methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 123242700) is methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for Methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for Methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1cc(-c2ccc(-c3ccc(-c4ccc([C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]4)cc3)cc2)c[nH]1)C(C)C.

What is the InChIKey of Methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is GJGMPDKHBQOFJL-HOSOATPESA-N. The full InChI is InChI=1S/C44H54N4O6/c1-27(2)34(24-41(49)53-5)43(51)47-21-7-9-39(47)37-20-19-36(46-37)32-17-15-30(16-18-32)29-11-13-31(14-12-29)33-23-38(45-26-33)40-10-8-22-48(40)44(52)35(28(3)4)25-42(50)54-6/h11-20,23,26-28,34-35,39-40,45-46H,7-10,21-22,24-25H2,1-6H3/t34-,35-,39-,40-/m0/s1.

What are the key properties of Methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

Methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 734.94 g/mol, XLogP of 8.34, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (3S)-3-[(2S)-2-[5-[4-[4-[5-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-3-yl]phenyl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 123242700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123242700 — identifiers, structure, computed properties (public domain)

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