(2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide

C36H38BrN5O5 — CID 66697416

About (2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 66697416) has the molecular formula C36H38BrN5O5 and a molecular weight of 700.63 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 66697416
• Molecular Formula: C36H38BrN5O5
• Molecular Weight: 700.63 g/mol
• Exact Mass: 699.21
• IUPAC Name: (2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2oc3ccc(NC(=O)C4CCCN4C(=O)[C@H](c4ccccc4)N(C)C)cc3c2Br)cc1
• InChI: InChI=1S/C36H38BrN5O5/c1-22(43)41-19-7-11-28(41)34(44)38-25-15-13-24(14-16-25)33-31(37)27-21-26(17-18-30(27)47-33)39-35(45)29-12-8-20-42(29)36(46)32(40(2)3)23-9-5-4-6-10-23/h4-6,9-10,13-18,21,28-29,32H,7-8,11-12,19-20H2,1-3H3,(H,38,44)(H,39,45)/t28-,29?,32-/m0/s1
• InChIKey: HUVOOWZEGQBYJX-GMBNOHGHSA-N
• XLogP: 6.04
• TPSA: 115.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.63
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 66697416) is (2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2oc3ccc(NC(=O)C4CCCN4C(=O)[C@H](c4ccccc4)N(C)C)cc3c2Br)cc1.

What is the InChIKey of (2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is HUVOOWZEGQBYJX-GMBNOHGHSA-N. The full InChI is InChI=1S/C36H38BrN5O5/c1-22(43)41-19-7-11-28(41)34(44)38-25-15-13-24(14-16-25)33-31(37)27-21-26(17-18-30(27)47-33)39-35(45)29-12-8-20-42(29)36(46)32(40(2)3)23-9-5-4-6-10-23/h4-6,9-10,13-18,21,28-29,32H,7-8,11-12,19-20H2,1-3H3,(H,38,44)(H,39,45)/t28-,29?,32-/m0/s1.

What are the key properties of (2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 700.63 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66697416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).