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

C29H38BrN7O6 — CID 24809567

About 1-[[4-[5-(3-bromophenyl)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-(3-bromophenyl)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 24809567) has the molecular formula C29H38BrN7O6 and a molecular weight of 660.57 g/mol. Its IUPAC name is 1-[[4-[5-(3-bromophenyl)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-(3-bromophenyl)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: 24809567
• Molecular Formula: C29H38BrN7O6
• Molecular Weight: 660.57 g/mol
• Exact Mass: 659.21
• IUPAC Name: 1-[[4-[5-(3-bromophenyl)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(-c3cccc(Br)c3)n2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H38BrN7O6/c1-8-17-14-29(17,25(40)41)32-23(38)20-13-19(37-34-22(33-35-37)16-10-9-11-18(30)12-16)15-36(20)24(39)21(27(2,3)4)31-26(42)43-28(5,6)7/h8-12,17,19-21H,1,13-15H2,2-7H3,(H,31,42)(H,32,38)(H,40,41)
• InChIKey: JRNKTDVAYPBLQI-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 168.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.57
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3-bromophenyl)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-(3-bromophenyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 24809567) is 1-[[4-[5-(3-bromophenyl)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-(3-bromophenyl)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-(3-bromophenyl)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(-c3cccc(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-(3-bromophenyl)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 JRNKTDVAYPBLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BrN7O6/c1-8-17-14-29(17,25(40)41)32-23(38)20-13-19(37-34-22(33-35-37)16-10-9-11-18(30)12-16)15-36(20)24(39)21(27(2,3)4)31-26(42)43-28(5,6)7/h8-12,17,19-21H,1,13-15H2,2-7H3,(H,31,42)(H,32,38)(H,40,41).

What are the key properties of 1-[[4-[5-(3-bromophenyl)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-(3-bromophenyl)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 660.57 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(3-bromophenyl)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 24809567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).