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

C36H38BrN5O5 — CID 141280373

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

(2S)-N-[2-[3-acetyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-3-bromo-1-benzofuran-5-yl]-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide (PubChem CID 141280373) has the molecular formula C36H38BrN5O5 and a molecular weight of 700.63 g/mol. Its IUPAC name is (2S)-N-[2-[3-acetyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-3-bromo-1-benzofuran-5-yl]-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[3-acetyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-3-bromo-1-benzofuran-5-yl]-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
• PubChem CID: 141280373
• Molecular Formula: C36H38BrN5O5
• Molecular Weight: 700.63 g/mol
• Exact Mass: 699.21
• IUPAC Name: (2S)-N-[2-[3-acetyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-3-bromo-1-benzofuran-5-yl]-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cc(-c2oc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)cc3c2Br)ccc1NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C36H38BrN5O5/c1-21(43)25-19-23(13-15-27(25)40-34(44)28-11-7-17-38-28)33-31(37)26-20-24(14-16-30(26)47-33)39-35(45)29-12-8-18-42(29)36(46)32(41(2)3)22-9-5-4-6-10-22/h4-6,9-10,13-16,19-20,28-29,32,38H,7-8,11-12,17-18H2,1-3H3,(H,39,45)(H,40,44)/t28-,29-,32+/m0/s1
• InChIKey: PLDVBNWPTSPZFC-LYVYPOQBSA-N
• XLogP: 5.99
• TPSA: 123.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[2-[3-acetyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-3-bromo-1-benzofuran-5-yl]-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide (CID 141280373) is (2S)-N-[2-[3-acetyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-3-bromo-1-benzofuran-5-yl]-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[2-[3-acetyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-3-bromo-1-benzofuran-5-yl]-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide is CC(=O)c1cc(-c2oc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)cc3c2Br)ccc1NC(=O)[C@@H]1CCCN1.

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

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

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

(2S)-N-[2-[3-acetyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-3-bromo-1-benzofuran-5-yl]-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 700.63 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[3-acetyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-3-bromo-1-benzofuran-5-yl]-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 141280373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).