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

C54H60N6O6 — CID 71594817

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

methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 71594817) has the molecular formula C54H60N6O6 and a molecular weight of 889.11 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 71594817
• Molecular Formula: C54H60N6O6
• Molecular Weight: 889.11 g/mol
• Exact Mass: 888.46
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)C(C)C)nc4-c4ccccc4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C54H60N6O6/c1-33(2)41(31-45(61)65-5)53(63)59-29-13-19-43(59)51-55-47(37-15-9-7-10-16-37)49(57-51)39-25-21-35(22-26-39)36-23-27-40(28-24-36)50-48(38-17-11-8-12-18-38)56-52(58-50)44-20-14-30-60(44)54(64)42(34(3)4)32-46(62)66-6/h7-12,15-18,21-28,33-34,41-44H,13-14,19-20,29-32H2,1-6H3,(H,55,57)(H,56,58)/t41-,42-,43-,44-/m0/s1
• InChIKey: XPFBYEACUXTGSO-ITMZJIMRSA-N
• XLogP: 10.47
• TPSA: 150.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.11
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 71594817) is methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-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-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)C(C)C)nc4-c4ccccc4)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is XPFBYEACUXTGSO-ITMZJIMRSA-N. The full InChI is InChI=1S/C54H60N6O6/c1-33(2)41(31-45(61)65-5)53(63)59-29-13-19-43(59)51-55-47(37-15-9-7-10-16-37)49(57-51)39-25-21-35(22-26-39)36-23-27-40(28-24-36)50-48(38-17-11-8-12-18-38)56-52(58-50)44-20-14-30-60(44)54(64)42(34(3)4)32-46(62)66-6/h7-12,15-18,21-28,33-34,41-44H,13-14,19-20,29-32H2,1-6H3,(H,55,57)(H,56,58)/t41-,42-,43-,44-/m0/s1.

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

methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 889.11 g/mol, XLogP of 10.47, 15 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-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 71594817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).