methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C28H38BN3O6 — CID 77479303

About methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 77479303) has the molecular formula C28H38BN3O6 and a molecular weight of 523.44 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 77479303
• Molecular Formula: C28H38BN3O6
• Molecular Weight: 523.44 g/mol
• Exact Mass: 523.29
• IUPAC Name: methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1)C(C)C
• InChI: InChI=1S/C28H38BN3O6/c1-17(2)23(31-26(35)36-7)25(34)32-14-8-9-22(32)24(33)30-21-13-11-18-15-20(12-10-19(18)16-21)29-37-27(3,4)28(5,6)38-29/h10-13,15-17,22-23H,8-9,14H2,1-7H3,(H,30,33)(H,31,35)
• InChIKey: PMTNEIBOJZCXGJ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	3.45
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 methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 77479303) is methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is PMTNEIBOJZCXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BN3O6/c1-17(2)23(31-26(35)36-7)25(34)32-14-8-9-22(32)24(33)30-21-13-11-18-15-20(12-10-19(18)16-21)29-37-27(3,4)28(5,6)38-29/h10-13,15-17,22-23H,8-9,14H2,1-7H3,(H,30,33)(H,31,35).

What are the key properties of methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 523.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-oxo-1-[2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 77479303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).