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

C54H64FN5O6 — CID 162082289

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

methyl (3S)-3-[(2S)-2-[5-[4-[(2S,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 162082289) has the molecular formula C54H64FN5O6 and a molecular weight of 898.13 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[4-[(2S,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[5-[4-[(2S,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 162082289
• Molecular Formula: C54H64FN5O6
• Molecular Weight: 898.13 g/mol
• Exact Mass: 897.48
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[4-[(2S,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC(c2ccc([C@H]3CC[C@@H](c4ccc(C5=CCC([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)cc4)N3c3ccc(F)cc3)cc2)=CC1)C(C)C
• InChI: InChI=1S/C54H64FN5O6/c1-33(2)41(31-51(61)65-5)53(63)58-29-7-9-49(58)45-25-23-43(56-45)35-11-15-37(16-12-35)47-27-28-48(60(47)40-21-19-39(55)20-22-40)38-17-13-36(14-18-38)44-24-26-46(57-44)50-10-8-30-59(50)54(64)42(34(3)4)32-52(62)66-6/h11-24,33-34,41-42,47-50H,7-10,25-32H2,1-6H3/t41-,42-,47-,48+,49-,50-/m0/s1
• InChIKey: ZCMNPWWOJQBSNN-FVOXVXOMSA-N
• XLogP: 9.93
• TPSA: 121.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.13
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[4-[(2S,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 162082289) is methyl (3S)-3-[(2S)-2-[5-[4-[(2S,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

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

The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[4-[(2S,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC(c2ccc([C@H]3CC[C@@H](c4ccc(C5=CCC([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)cc4)N3c3ccc(F)cc3)cc2)=CC1)C(C)C.

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

The InChIKey is ZCMNPWWOJQBSNN-FVOXVXOMSA-N. The full InChI is InChI=1S/C54H64FN5O6/c1-33(2)41(31-51(61)65-5)53(63)58-29-7-9-49(58)45-25-23-43(56-45)35-11-15-37(16-12-35)47-27-28-48(60(47)40-21-19-39(55)20-22-40)38-17-13-36(14-18-38)44-24-26-46(57-44)50-10-8-30-59(50)54(64)42(34(3)4)32-52(62)66-6/h11-24,33-34,41-42,47-50H,7-10,25-32H2,1-6H3/t41-,42-,47-,48+,49-,50-/m0/s1.

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

methyl (3S)-3-[(2S)-2-[5-[4-[(2S,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 898.13 g/mol, XLogP of 9.93, 15 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-[5-[4-[(2S,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 162082289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).