methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C48H56N4O6 — CID 58566239

About methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58566239) has the molecular formula C48H56N4O6 and a molecular weight of 785.00 g/mol. Its IUPAC name is methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 58566239
• Molecular Formula: C48H56N4O6
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.42
• IUPAC Name: methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCCC1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC(C46CCC(CN4C(=O)[C@@H](CC(=O)OC)C(C)C)C6)=N5)cc3)cc2C1)C(C)C
• InChI: InChI=1S/C48H56N4O6/c1-28(2)37(24-44(53)57-5)46(55)51-19-7-8-42(51)41-22-35-20-33(13-15-39(35)49-41)31-9-11-32(12-10-31)34-14-16-40-36(21-34)23-43(50-40)48-18-17-30(26-48)27-52(48)47(56)38(29(3)4)25-45(54)58-6/h9-16,20-21,28-30,37-38,42H,7-8,17-19,22-27H2,1-6H3/t30?,37-,38-,42?,48?/m0/s1
• InChIKey: XIXPGSVMNDSERA-YOHMUHPNSA-N
• XLogP: 8.32
• TPSA: 117.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.00
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 58566239) is methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCCC1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC(C46CCC(CN4C(=O)[C@@H](CC(=O)OC)C(C)C)C6)=N5)cc3)cc2C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is XIXPGSVMNDSERA-YOHMUHPNSA-N. The full InChI is InChI=1S/C48H56N4O6/c1-28(2)37(24-44(53)57-5)46(55)51-19-7-8-42(51)41-22-35-20-33(13-15-39(35)49-41)31-9-11-32(12-10-31)34-14-16-40-36(21-34)23-43(50-40)48-18-17-30(26-48)27-52(48)47(56)38(29(3)4)25-45(54)58-6/h9-16,20-21,28-30,37-38,42H,7-8,17-19,22-27H2,1-6H3/t30?,37-,38-,42?,48?/m0/s1.

What are the key properties of methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 785.00 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58566239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).