1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C28H37BrN8O6 — CID 24809600

About 1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 24809600) has the molecular formula C28H37BrN8O6 and a molecular weight of 661.56 g/mol. Its IUPAC name is 1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 24809600
• Molecular Formula: C28H37BrN8O6
• Molecular Weight: 661.56 g/mol
• Exact Mass: 660.20
• IUPAC Name: 1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1CC1(NC(=O)C1CC(n2nnc(-c3ccnc(Br)c3)n2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H37BrN8O6/c1-8-16-13-28(16,24(40)41)32-22(38)18-12-17(37-34-21(33-35-37)15-9-10-30-19(29)11-15)14-36(18)23(39)20(26(2,3)4)31-25(42)43-27(5,6)7/h8-11,16-18,20H,1,12-14H2,2-7H3,(H,31,42)(H,32,38)(H,40,41)
• InChIKey: HJPGJDWVACZYHS-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 181.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.56
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 24809600) is 1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)C1CC(n2nnc(-c3ccnc(Br)c3)n2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.

What is the InChIKey of 1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is HJPGJDWVACZYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN8O6/c1-8-16-13-28(16,24(40)41)32-22(38)18-12-17(37-34-21(33-35-37)15-9-10-30-19(29)11-15)14-36(18)23(39)20(26(2,3)4)31-25(42)43-27(5,6)7/h8-11,16-18,20H,1,12-14H2,2-7H3,(H,31,42)(H,32,38)(H,40,41).

What are the key properties of 1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 661.56 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 24809600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).