N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C29H42BN3O6 — CID 160609277

About N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 160609277) has the molecular formula C29H42BN3O6 and a molecular weight of 539.48 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 160609277
• Molecular Formula: C29H42BN3O6
• Molecular Weight: 539.48 g/mol
• Exact Mass: 539.32
• IUPAC Name: N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C(C)(C)C
• InChI: InChI=1S/C29H42BN3O6/c1-17(34)31-23(26(2,3)4)24(36)33-16-20(35)14-22(33)21-15-29(9,25(37)32-21)18-10-12-19(13-11-18)30-38-27(5,6)28(7,8)39-30/h10-13,20,22-23,35H,14-16H2,1-9H3,(H,31,34)/t20-,22?,23-,29?/m1/s1
• InChIKey: VGEBOBDHPNRDLE-JVRWCIMYSA-N
• XLogP: 2.13
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 160609277) is N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(=O)C(C)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is VGEBOBDHPNRDLE-JVRWCIMYSA-N. The full InChI is InChI=1S/C29H42BN3O6/c1-17(34)31-23(26(2,3)4)24(36)33-16-20(35)14-22(33)21-15-29(9,25(37)32-21)18-10-12-19(13-11-18)30-38-27(5,6)28(7,8)39-30/h10-13,20,22-23,35H,14-16H2,1-9H3,(H,31,34)/t20-,22?,23-,29?/m1/s1.

What are the key properties of N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 539.48 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 160609277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).