methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate

C26H40BN3O7 — CID 175291898

About methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate

methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate (PubChem CID 175291898) has the molecular formula C26H40BN3O7 and a molecular weight of 517.43 g/mol. Its IUPAC name is methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate
• PubChem CID: 175291898
• Molecular Formula: C26H40BN3O7
• Molecular Weight: 517.43 g/mol
• Exact Mass: 517.30
• IUPAC Name: methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate
• SMILES: COC(=O)C1CCCN(C(=O)C(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)NC(=O)OC(C)(C)C)N1
• InChI: InChI=1S/C26H40BN3O7/c1-24(2,3)35-23(33)28-20(21(31)30-14-10-13-19(29-30)22(32)34-8)16-17-11-9-12-18(15-17)27-36-25(4,5)26(6,7)37-27/h9,11-12,15,19-20,29H,10,13-14,16H2,1-8H3,(H,28,33)
• InChIKey: PLJUBEGCAZGRJL-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate?

The IUPAC name of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate (CID 175291898) is methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate is COC(=O)C1CCCN(C(=O)C(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)NC(=O)OC(C)(C)C)N1.

What is the InChIKey of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate?

The InChIKey is PLJUBEGCAZGRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40BN3O7/c1-24(2,3)35-23(33)28-20(21(31)30-14-10-13-19(29-30)22(32)34-8)16-17-11-9-12-18(15-17)27-36-25(4,5)26(6,7)37-27/h9,11-12,15,19-20,29H,10,13-14,16H2,1-8H3,(H,28,33).

What are the key properties of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate?

methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate has a molecular weight of 517.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 175291898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).