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

C51H65N3O9 — CID 159716235

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

methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 159716235) has the molecular formula C51H65N3O9 and a molecular weight of 864.09 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 159716235
• Molecular Formula: C51H65N3O9
• Molecular Weight: 864.09 g/mol
• Exact Mass: 863.47
• IUPAC Name: methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-methoxyphenyl)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(OC)cc2)cc1)C(C)C
• InChI: InChI=1S/C51H65N3O9/c1-32(2)40(30-48(57)62-6)50(59)52-26-8-10-44(52)46(55)28-34-12-16-36(17-13-34)42-24-25-43(54(42)38-20-22-39(61-5)23-21-38)37-18-14-35(15-19-37)29-47(56)45-11-9-27-53(45)51(60)41(33(3)4)31-49(58)63-7/h12-23,32-33,40-45H,8-11,24-31H2,1-7H3/t40-,41-,42+,43+,44-,45-/m0/s1
• InChIKey: NTZYEDWBNBDRMK-TYXIXJAMSA-N
• XLogP: 7.65
• TPSA: 139.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.09
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 159716235) is methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

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

The canonical SMILES for methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-methoxyphenyl)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(OC)cc2)cc1)C(C)C.

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

The InChIKey is NTZYEDWBNBDRMK-TYXIXJAMSA-N. The full InChI is InChI=1S/C51H65N3O9/c1-32(2)40(30-48(57)62-6)50(59)52-26-8-10-44(52)46(55)28-34-12-16-36(17-13-34)42-24-25-43(54(42)38-20-22-39(61-5)23-21-38)37-18-14-35(15-19-37)29-47(56)45-11-9-27-53(45)51(60)41(33(3)4)31-49(58)63-7/h12-23,32-33,40-45H,8-11,24-31H2,1-7H3/t40-,41-,42+,43+,44-,45-/m0/s1.

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

methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 864.09 g/mol, XLogP of 7.65, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[2-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 159716235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).