[(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid

C31H41B2F2N6O4- — CID 172878942

About [(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid

[(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid (PubChem CID 172878942) has the molecular formula C31H41B2F2N6O4- and a molecular weight of 621.33 g/mol. Its IUPAC name is [(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid
• PubChem CID: 172878942
• Molecular Formula: C31H41B2F2N6O4-
• Molecular Weight: 621.33 g/mol
• Exact Mass: 621.33
• IUPAC Name: [(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid
• SMILES: CB(O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)c1ccc(NCC(=O)CCC2=C3C(C)=CC(C)N3[B-](F)(F)n3c(C)cc(C)c32)nc1
• InChI: InChI=1S/C31H41B2F2N6O4/c1-18-14-20(3)40-28(18)25(29-19(2)15-21(4)41(29)33(40,34)35)11-10-24(42)17-37-27-12-9-23(16-36-27)30(43)38-22(5)31(44)39-13-7-8-26(39)32(6)45/h9,12,14-16,20,22,26,45H,7-8,10-11,13,17H2,1-6H3,(H,36,37)(H,38,43)/q-1/t20?,22-,26+/m1/s1
• InChIKey: UTESNZYQMCUSGS-PJISVWDJSA-N
• XLogP: 3.82
• TPSA: 119.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.33
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
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 [(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid?

The IUPAC name of [(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid (CID 172878942) is [(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid.

What is the SMILES notation for [(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid?

The canonical SMILES for [(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid is CB(O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)c1ccc(NCC(=O)CCC2=C3C(C)=CC(C)N3[B-](F)(F)n3c(C)cc(C)c32)nc1.

What is the InChIKey of [(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid?

The InChIKey is UTESNZYQMCUSGS-PJISVWDJSA-N. The full InChI is InChI=1S/C31H41B2F2N6O4/c1-18-14-20(3)40-28(18)25(29-19(2)15-21(4)41(29)33(40,34)35)11-10-24(42)17-37-27-12-9-23(16-36-27)30(43)38-22(5)31(44)39-13-7-8-26(39)32(6)45/h9,12,14-16,20,22,26,45H,7-8,10-11,13,17H2,1-6H3,(H,36,37)(H,38,43)/q-1/t20?,22-,26+/m1/s1.

What are the key properties of [(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid?

[(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid has a molecular weight of 621.33 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2R)-2-[[6-[[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)-2-oxobutyl]amino]pyridine-3-carbonyl]amino]propanoyl]pyrrolidin-2-yl]-methylborinic acid is sourced from PubChem (CID 172878942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).