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

C60H66N12O6 — CID 71595349

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

methyl (3S)-3-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 71595349) has the molecular formula C60H66N12O6 and a molecular weight of 1051.27 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 71595349
• Molecular Formula: C60H66N12O6
• Molecular Weight: 1051.27 g/mol
• Exact Mass: 1050.52
• IUPAC Name: methyl (3S)-3-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1C[C@H](Cn2cc(-c3ccccc3)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](Cn6cc(-c7ccccc7)nn6)CN5C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C60H66N12O6/c1-37(2)47(27-55(73)77-5)59(75)71-33-39(31-69-35-51(65-67-69)43-13-9-7-10-14-43)25-53(71)57-61-29-49(63-57)45-21-17-41(18-22-45)42-19-23-46(24-20-42)50-30-62-58(64-50)54-26-40(32-70-36-52(66-68-70)44-15-11-8-12-16-44)34-72(54)60(76)48(38(3)4)28-56(74)78-6/h7-24,29-30,35-40,47-48,53-54H,25-28,31-34H2,1-6H3,(H,61,63)(H,62,64)/t39-,40-,47-,48-,53-,54-/m0/s1
• InChIKey: WYDRBCRGEALGIX-JKEGCYFTSA-N
• XLogP: 9.50
• TPSA: 212.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.27
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 71595349) is methyl (3S)-3-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

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

The canonical SMILES for methyl (3S)-3-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1C[C@H](Cn2cc(-c3ccccc3)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](Cn6cc(-c7ccccc7)nn6)CN5C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is WYDRBCRGEALGIX-JKEGCYFTSA-N. The full InChI is InChI=1S/C60H66N12O6/c1-37(2)47(27-55(73)77-5)59(75)71-33-39(31-69-35-51(65-67-69)43-13-9-7-10-14-43)25-53(71)57-61-29-49(63-57)45-21-17-41(18-22-45)42-19-23-46(24-20-42)50-30-62-58(64-50)54-26-40(32-70-36-52(66-68-70)44-15-11-8-12-16-44)34-72(54)60(76)48(38(3)4)28-56(74)78-6/h7-24,29-30,35-40,47-48,53-54H,25-28,31-34H2,1-6H3,(H,61,63)(H,62,64)/t39-,40-,47-,48-,53-,54-/m0/s1.

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

methyl (3S)-3-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 1051.27 g/mol, XLogP of 9.50, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-[(4-phenyltriazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 71595349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).