(2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C32H35BrN4O4S — CID 166735631

About (2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166735631) has the molecular formula C32H35BrN4O4S and a molecular weight of 651.63 g/mol. Its IUPAC name is (2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166735631
• Molecular Formula: C32H35BrN4O4S
• Molecular Weight: 651.63 g/mol
• Exact Mass: 650.16
• IUPAC Name: (2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)c2cc3ccc(Br)cc3o2)C(C)(C)C)cc1
• InChI: InChI=1S/C32H35BrN4O4S/c1-18(20-8-10-21(11-9-20)27-19(2)34-17-42-27)35-29(38)24-7-6-14-37(24)31(40)28(32(3,4)5)36-30(39)26-15-22-12-13-23(33)16-25(22)41-26/h8-13,15-18,24,28H,6-7,14H2,1-5H3,(H,35,38)(H,36,39)/t18-,24-,28?/m0/s1
• InChIKey: QFJGJXAMGAJXEW-WTXYZDIASA-N
• XLogP: 6.64
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.63
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166735631) is (2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)c2cc3ccc(Br)cc3o2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is QFJGJXAMGAJXEW-WTXYZDIASA-N. The full InChI is InChI=1S/C32H35BrN4O4S/c1-18(20-8-10-21(11-9-20)27-19(2)34-17-42-27)35-29(38)24-7-6-14-37(24)31(40)28(32(3,4)5)36-30(39)26-15-22-12-13-23(33)16-25(22)41-26/h8-13,15-18,24,28H,6-7,14H2,1-5H3,(H,35,38)(H,36,39)/t18-,24-,28?/m0/s1.

What are the key properties of (2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 651.63 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166735631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).