methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate

C29H38N4O3 — CID 26359307

About methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate (PubChem CID 26359307) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
• PubChem CID: 26359307
• Molecular Formula: C29H38N4O3
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.29
• IUPAC Name: methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(Cn3nc(C)cc3C)c2)CN1CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C29H38N4O3/c1-18-11-19(2)33(31-18)15-20-7-6-8-21(12-20)27(34)30-24-14-26(28(35)36-5)32(17-24)16-22-9-10-23-13-25(22)29(23,3)4/h6-9,11-12,23-26H,10,13-17H2,1-5H3,(H,30,34)/t23-,24+,25-,26-/m0/s1
• InChIKey: MIVHGSQMKXAZRX-QYOOZWMWSA-N
• XLogP: 3.89
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate (CID 26359307) is methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(Cn3nc(C)cc3C)c2)CN1CC1=CC[C@H]2C[C@@H]1C2(C)C.

What is the InChIKey of methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate?

The InChIKey is MIVHGSQMKXAZRX-QYOOZWMWSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-18-11-19(2)33(31-18)15-20-7-6-8-21(12-20)27(34)30-24-14-26(28(35)36-5)32(17-24)16-22-9-10-23-13-25(22)29(23,3)4/h6-9,11-12,23-26H,10,13-17H2,1-5H3,(H,30,34)/t23-,24+,25-,26-/m0/s1.

What are the key properties of methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 490.65 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 26359307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).