(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide

C31H40N8O6S — CID 58594110

About (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 58594110) has the molecular formula C31H40N8O6S and a molecular weight of 652.78 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 58594110
• Molecular Formula: C31H40N8O6S
• Molecular Weight: 652.78 g/mol
• Exact Mass: 652.28
• IUPAC Name: (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2nnc(-n3ccnc3)c3ccccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C31H40N8O6S/c1-6-13-31(5,29(42)37-46(43,44)20-11-12-20)34-26(40)23-16-19(17-39(23)28(41)24(32)30(2,3)4)45-27-22-10-8-7-9-21(22)25(35-36-27)38-15-14-33-18-38/h6-10,14-15,18-20,23-24H,1,11-13,16-17,32H2,2-5H3,(H,34,40)(H,37,42)/t19-,23+,24-,31-/m1/s1
• InChIKey: BUVXNVSXBOOGCY-PTDICLIVSA-N
• XLogP: 1.60
• TPSA: 191.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.78
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide (CID 58594110) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide is C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2nnc(-n3ccnc3)c3ccccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is BUVXNVSXBOOGCY-PTDICLIVSA-N. The full InChI is InChI=1S/C31H40N8O6S/c1-6-13-31(5,29(42)37-46(43,44)20-11-12-20)34-26(40)23-16-19(17-39(23)28(41)24(32)30(2,3)4)45-27-22-10-8-7-9-21(22)25(35-36-27)38-15-14-33-18-38/h6-10,14-15,18-20,23-24H,1,11-13,16-17,32H2,2-5H3,(H,34,40)(H,37,42)/t19-,23+,24-,31-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 652.78 g/mol, XLogP of 1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-4-(4-imidazol-1-ylphthalazin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58594110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).