benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate

C33H54BN3O7 — CID 153335167

About benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate

benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate (PubChem CID 153335167) has the molecular formula C33H54BN3O7 and a molecular weight of 615.62 g/mol. Its IUPAC name is benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate
• PubChem CID: 153335167
• Molecular Formula: C33H54BN3O7
• Molecular Weight: 615.62 g/mol
• Exact Mass: 615.41
• IUPAC Name: benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C1CC(CCCCB2OC(C)(C)C(C)(C)O2)N(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C33H54BN3O7/c1-23(2)27(35-29(39)42-31(3,4)5)28(38)36(10)26-20-25(18-14-15-19-34-43-32(6,7)33(8,9)44-34)37(21-26)30(40)41-22-24-16-12-11-13-17-24/h11-13,16-17,23,25-27H,14-15,18-22H2,1-10H3,(H,35,39)
• InChIKey: QVDPIHDYTDOESX-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate (CID 153335167) is benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C1CC(CCCCB2OC(C)(C)C(C)(C)O2)N(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate?

The InChIKey is QVDPIHDYTDOESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54BN3O7/c1-23(2)27(35-29(39)42-31(3,4)5)28(38)36(10)26-20-25(18-14-15-19-34-43-32(6,7)33(8,9)44-34)37(21-26)30(40)41-22-24-16-12-11-13-17-24/h11-13,16-17,23,25-27H,14-15,18-22H2,1-10H3,(H,35,39).

What are the key properties of benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate?

benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate has a molecular weight of 615.62 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153335167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).