(2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide

C₄₈H₅₅BrN₆O₅ — CID 154627379

About (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 154627379) has the molecular formula C₄₈H₅₅BrN₆O₅ and a molecular weight of 875.91 g/mol. Its IUPAC name is (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 154627379
• Molecular Formula: C₄₈H₅₅BrN₆O₅
• Molecular Weight: 875.91 g/mol
• Exact Mass: 874.34
• IUPAC Name: (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide
• SMILES: CCN(CC)c1ccccc1CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2oc(-c3ccc(-c4cccc(CC(=O)NC(=O)C5CCCN5)c4N(CC)CC)cc3)c(Br)c2c1
• InChI: InChI=1S/C48H55BrN6O5/c1-5-53(6-2)39-18-10-9-14-33(39)29-43(57)55-27-13-19-40(55)48(59)51-35-24-25-41-37(30-35)44(49)46(60-41)32-22-20-31(21-23-32)36-16-11-15-34(45(36)54(7-3)8-4)28-42(56)52-47(58)38-17-12-26-50-38/h9-11,14-16,18,20-25,30,38,40,50H,5-8,12-13,17,19,26-29H2,1-4H3,(H,51,59)(H,52,56,58)/t38?,40-/m0/s1
• InChIKey: SPYKZFQGDUZFLU-KFNHLEGPSA-N
• XLogP: 8.33
• TPSA: 127.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.91
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide (CID 154627379) is (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide is CCN(CC)c1ccccc1CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2oc(-c3ccc(-c4cccc(CC(=O)NC(=O)C5CCCN5)c4N(CC)CC)cc3)c(Br)c2c1.

What is the InChIKey of (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is SPYKZFQGDUZFLU-KFNHLEGPSA-N. The full InChI is InChI=1S/C48H55BrN6O5/c1-5-53(6-2)39-18-10-9-14-33(39)29-43(57)55-27-13-19-40(55)48(59)51-35-24-25-41-37(30-35)44(49)46(60-41)32-22-20-31(21-23-32)36-16-11-15-34(45(36)54(7-3)8-4)28-42(56)52-47(58)38-17-12-26-50-38/h9-11,14-16,18,20-25,30,38,40,50H,5-8,12-13,17,19,26-29H2,1-4H3,(H,51,59)(H,52,56,58)/t38?,40-/m0/s1.

What are the key properties of (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 875.91 g/mol, XLogP of 8.33, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154627379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154627379 — identifiers, structure, computed properties (public domain)

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