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

C56H67N3O8 — CID 158310673

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

methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 158310673) has the molecular formula C56H67N3O8 and a molecular weight of 910.16 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-phenylphenyl)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-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 158310673
• Molecular Formula: C56H67N3O8
• Molecular Weight: 910.16 g/mol
• Exact Mass: 909.49
• IUPAC Name: methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: 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)cc3)N2c2ccc(-c3ccccc3)cc2)cc1)C(C)C
• InChI: InChI=1S/C56H67N3O8/c1-36(2)45(34-53(62)66-5)55(64)57-30-10-14-49(57)51(60)32-38-16-20-42(21-17-38)47-28-29-48(59(47)44-26-24-41(25-27-44)40-12-8-7-9-13-40)43-22-18-39(19-23-43)33-52(61)50-15-11-31-58(50)56(65)46(37(3)4)35-54(63)67-6/h7-9,12-13,16-27,36-37,45-50H,10-11,14-15,28-35H2,1-6H3/t45-,46-,47-,48-,49-,50-/m0/s1
• InChIKey: WUJCOBQSJIKMES-SHAHHZNSSA-N
• XLogP: 9.31
• TPSA: 130.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.16
LogP ≤ 5	9.31
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-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-phenylphenyl)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-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 158310673) is methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-phenylphenyl)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-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-phenylphenyl)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-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is 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)cc3)N2c2ccc(-c3ccccc3)cc2)cc1)C(C)C.

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

The InChIKey is WUJCOBQSJIKMES-SHAHHZNSSA-N. The full InChI is InChI=1S/C56H67N3O8/c1-36(2)45(34-53(62)66-5)55(64)57-30-10-14-49(57)51(60)32-38-16-20-42(21-17-38)47-28-29-48(59(47)44-26-24-41(25-27-44)40-12-8-7-9-13-40)43-22-18-39(19-23-43)33-52(61)50-15-11-31-58(50)56(65)46(37(3)4)35-54(63)67-6/h7-9,12-13,16-27,36-37,45-50H,10-11,14-15,28-35H2,1-6H3/t45-,46-,47-,48-,49-,50-/m0/s1.

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

methyl (3S)-3-[(2S)-2-[2-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 910.16 g/mol, XLogP of 9.31, 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-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158310673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).