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

C34H42N8O6 — CID 24809639

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

1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(3-pyridin-3-ylphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 24809639) has the molecular formula C34H42N8O6 and a molecular weight of 658.76 g/mol. Its IUPAC name is 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(3-pyridin-3-ylphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(3-pyridin-3-ylphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 24809639
• Molecular Formula: C34H42N8O6
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.32
• IUPAC Name: 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(3-pyridin-3-ylphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1CC1(NC(=O)C1CC(n2nnc(-c3cccc(-c4cccnc4)c3)n2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H42N8O6/c1-8-23-17-34(23,30(45)46)37-28(43)25-16-24(19-41(25)29(44)26(32(2,3)4)36-31(47)48-33(5,6)7)42-39-27(38-40-42)21-12-9-11-20(15-21)22-13-10-14-35-18-22/h8-15,18,23-26H,1,16-17,19H2,2-7H3,(H,36,47)(H,37,43)(H,45,46)
• InChIKey: UYRBSIUGQZHOPA-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 181.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(3-pyridin-3-ylphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 24809639) is 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(3-pyridin-3-ylphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(3-pyridin-3-ylphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)C1CC(n2nnc(-c3cccc(-c4cccnc4)c3)n2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.

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

The InChIKey is UYRBSIUGQZHOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O6/c1-8-23-17-34(23,30(45)46)37-28(43)25-16-24(19-41(25)29(44)26(32(2,3)4)36-31(47)48-33(5,6)7)42-39-27(38-40-42)21-12-9-11-20(15-21)22-13-10-14-35-18-22/h8-15,18,23-26H,1,16-17,19H2,2-7H3,(H,36,47)(H,37,43)(H,45,46).

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

1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(3-pyridin-3-ylphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 658.76 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(3-pyridin-3-ylphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 24809639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).