methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C49H50N6O6 — CID 157170683

About methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 157170683) has the molecular formula C49H50N6O6 and a molecular weight of 818.98 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 157170683
• Molecular Formula: C49H50N6O6
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.38
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)C3)c(-c3ccccc3)c2)[nH]1)C(C)C
• InChI: InChI=1S/C49H50N6O6/c1-32(2)38(29-44(56)60-3)47(57)55-26-14-22-43(55)46-51-31-41(52-46)37-24-23-35(39(28-37)34-16-7-5-8-17-34)18-12-11-15-33-27-40(50-30-33)42-21-13-25-54(42)48(58)45(53-49(59)61-4)36-19-9-6-10-20-36/h5-10,16-17,19-20,23-24,28,30-32,38,42-43,45H,13-14,21-22,25-27,29H2,1-4H3,(H,51,52)(H,53,59)/t38-,42-,43-,45+/m0/s1
• InChIKey: PZGQISBWGUUETJ-JHMLJFGGSA-N
• XLogP: 7.41
• TPSA: 146.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 157170683) is methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)C3)c(-c3ccccc3)c2)[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is PZGQISBWGUUETJ-JHMLJFGGSA-N. The full InChI is InChI=1S/C49H50N6O6/c1-32(2)38(29-44(56)60-3)47(57)55-26-14-22-43(55)46-51-31-41(52-46)37-24-23-35(39(28-37)34-16-7-5-8-17-34)18-12-11-15-33-27-40(50-30-33)42-21-13-25-54(42)48(58)45(53-49(59)61-4)36-19-9-6-10-20-36/h5-10,16-17,19-20,23-24,28,30-32,38,42-43,45H,13-14,21-22,25-27,29H2,1-4H3,(H,51,52)(H,53,59)/t38-,42-,43-,45+/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 818.98 g/mol, XLogP of 7.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 157170683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).