(2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide

C41H49N7O7S — CID 24951246

About (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide (PubChem CID 24951246) has the molecular formula C41H49N7O7S and a molecular weight of 783.95 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 24951246
• Molecular Formula: C41H49N7O7S
• Molecular Weight: 783.95 g/mol
• Exact Mass: 783.34
• IUPAC Name: (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2ncc(-c3ccccc3)c(-c3ccccc3)c2=O)CN1C(=O)[C@@H](NC(=O)NC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H49N7O7S/c1-4-28-22-41(28,39(52)46-56(54,55)31-19-20-31)45-36(49)33-21-30(24-47(33)38(51)35(25(2)3)44-40(53)43-29-17-11-12-18-29)48-37(50)34(27-15-9-6-10-16-27)32(23-42-48)26-13-7-5-8-14-26/h4-10,13-16,23,25,28-31,33,35H,1,11-12,17-22,24H2,2-3H3,(H,45,49)(H,46,52)(H2,43,44,53)/t28-,30-,33+,35+,41-/m1/s1
• InChIKey: LFYXUZUMJHVRRG-CTNAQJCXSA-N
• XLogP: 3.65
• TPSA: 188.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.95
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
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 (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide (CID 24951246) is (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2ncc(-c3ccccc3)c(-c3ccccc3)c2=O)CN1C(=O)[C@@H](NC(=O)NC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is LFYXUZUMJHVRRG-CTNAQJCXSA-N. The full InChI is InChI=1S/C41H49N7O7S/c1-4-28-22-41(28,39(52)46-56(54,55)31-19-20-31)45-36(49)33-21-30(24-47(33)38(51)35(25(2)3)44-40(53)43-29-17-11-12-18-29)48-37(50)34(27-15-9-6-10-16-27)32(23-42-48)26-13-7-5-8-14-26/h4-10,13-16,23,25,28-31,33,35H,1,11-12,17-22,24H2,2-3H3,(H,45,49)(H,46,52)(H2,43,44,53)/t28-,30-,33+,35+,41-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 783.95 g/mol, XLogP of 3.65, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24951246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).