propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

C51H54BrN3O9 — CID 158888932

About propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 158888932) has the molecular formula C51H54BrN3O9 and a molecular weight of 932.91 g/mol. Its IUPAC name is propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• PubChem CID: 158888932
• Molecular Formula: C51H54BrN3O9
• Molecular Weight: 932.91 g/mol
• Exact Mass: 931.30
• IUPAC Name: propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• SMILES: CC(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2oc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)OC(C)C)c4ccccc4)cc3)c(Br)c2c1)c1ccccc1
• InChI: InChI=1S/C51H54BrN3O9/c1-31(2)62-45(57)29-38(34-13-7-5-8-14-34)50(60)54-25-11-17-41(54)43(56)28-33-19-24-44-40(27-33)47(52)48(64-44)36-20-22-37(23-21-36)53-49(59)42-18-12-26-55(42)51(61)39(30-46(58)63-32(3)4)35-15-9-6-10-16-35/h5-10,13-16,19-24,27,31-32,38-39,41-42H,11-12,17-18,25-26,28-30H2,1-4H3,(H,53,59)/t38-,39-,41+,42+/m1/s1
• InChIKey: JDZBDZGGQMFNBI-IASBXJNJSA-N
• XLogP: 9.15
• TPSA: 152.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.91
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The IUPAC name of propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 158888932) is propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

What is the SMILES notation for propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The canonical SMILES for propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is CC(C)OC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2oc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)OC(C)C)c4ccccc4)cc3)c(Br)c2c1)c1ccccc1.

What is the InChIKey of propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The InChIKey is JDZBDZGGQMFNBI-IASBXJNJSA-N. The full InChI is InChI=1S/C51H54BrN3O9/c1-31(2)62-45(57)29-38(34-13-7-5-8-14-34)50(60)54-25-11-17-41(54)43(56)28-33-19-24-44-40(27-33)47(52)48(64-44)36-20-22-37(23-21-36)53-49(59)42-18-12-26-55(42)51(61)39(30-46(58)63-32(3)4)35-15-9-6-10-16-35/h5-10,13-16,19-24,27,31-32,38-39,41-42H,11-12,17-18,25-26,28-30H2,1-4H3,(H,53,59)/t38-,39-,41+,42+/m1/s1.

What are the key properties of propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 932.91 g/mol, XLogP of 9.15, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 158888932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).