(2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid

C26H48BN3O7 — CID 153335131

About (2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid

(2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid (PubChem CID 153335131) has the molecular formula C26H48BN3O7 and a molecular weight of 525.50 g/mol. Its IUPAC name is (2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid
• PubChem CID: 153335131
• Molecular Formula: C26H48BN3O7
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.36
• IUPAC Name: (2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@H]1CN[C@@](CCCCB2OC(C)(C)C(C)(C)O2)(C(=O)O)C1
• InChI: InChI=1S/C26H48BN3O7/c1-17(2)19(29-22(34)35-23(3,4)5)20(31)30(10)18-15-26(21(32)33,28-16-18)13-11-12-14-27-36-24(6,7)25(8,9)37-27/h17-19,28H,11-16H2,1-10H3,(H,29,34)(H,32,33)/t18-,19+,26-/m1/s1
• InChIKey: XZGORRAEAFALRZ-UYXZNNOOSA-N
• XLogP: 3.44
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
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 (2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid?

The IUPAC name of (2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid (CID 153335131) is (2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid.

What is the SMILES notation for (2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid?

The canonical SMILES for (2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@H]1CN[C@@](CCCCB2OC(C)(C)C(C)(C)O2)(C(=O)O)C1.

What is the InChIKey of (2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid?

The InChIKey is XZGORRAEAFALRZ-UYXZNNOOSA-N. The full InChI is InChI=1S/C26H48BN3O7/c1-17(2)19(29-22(34)35-23(3,4)5)20(31)30(10)18-15-26(21(32)33,28-16-18)13-11-12-14-27-36-24(6,7)25(8,9)37-27/h17-19,28H,11-16H2,1-10H3,(H,29,34)(H,32,33)/t18-,19+,26-/m1/s1.

What are the key properties of (2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid?

(2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid has a molecular weight of 525.50 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[methyl-[(2S)-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-2-carboxylic acid is sourced from PubChem (CID 153335131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).