1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C28H41N5O4 — CID 126671739

About 1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 126671739) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 126671739
• Molecular Formula: C28H41N5O4
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.32
• IUPAC Name: 1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nccn1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)C(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C28H41N5O4/c1-17(19-9-11-20(12-10-19)32-14-13-29-18(32)2)30-24(35)22-15-21(34)16-33(22)25(36)23(27(3,4)5)31-26(37)28(6,7)8/h9-14,17,21-23,34H,15-16H2,1-8H3,(H,30,35)(H,31,37)
• InChIKey: INTIWJPRYYSYLM-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 126671739) is 1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1nccn1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)C(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is INTIWJPRYYSYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-17(19-9-11-20(12-10-19)32-14-13-29-18(32)2)30-24(35)22-15-21(34)16-33(22)25(36)23(27(3,4)5)31-26(37)28(6,7)8/h9-14,17,21-23,34H,15-16H2,1-8H3,(H,30,35)(H,31,37).

What are the key properties of 1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126671739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).