methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C28H44BN3O5 — CID 123191066

About methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123191066) has the molecular formula C28H44BN3O5 and a molecular weight of 513.49 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123191066
• Molecular Formula: C28H44BN3O5
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.34
• IUPAC Name: methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CCC/C(=N\c1cc(B2OC(C)(C)C(C)(C)O2)ccc1C)C1CCCN1C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C28H44BN3O5/c1-10-12-21(23-13-11-16-32(23)25(33)24(18(2)3)31-26(34)35-9)30-22-17-20(15-14-19(22)4)29-36-27(5,6)28(7,8)37-29/h14-15,17-18,23-24H,10-13,16H2,1-9H3,(H,31,34)/b30-21+
• InChIKey: HNSCQRPDEKIBBI-MWAVMZGNSA-N
• XLogP: 4.54
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123191066) is methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CCC/C(=N\c1cc(B2OC(C)(C)C(C)(C)O2)ccc1C)C1CCCN1C(=O)C(NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is HNSCQRPDEKIBBI-MWAVMZGNSA-N. The full InChI is InChI=1S/C28H44BN3O5/c1-10-12-21(23-13-11-16-32(23)25(33)24(18(2)3)31-26(34)35-9)30-22-17-20(15-14-19(22)4)29-36-27(5,6)28(7,8)37-29/h14-15,17-18,23-24H,10-13,16H2,1-9H3,(H,31,34)/b30-21+.

What are the key properties of methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 513.49 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123191066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).