(2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide

C41H51N7O8S — CID 24951242

About (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide (PubChem CID 24951242) has the molecular formula C41H51N7O8S and a molecular weight of 801.97 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 24951242
• Molecular Formula: C41H51N7O8S
• Molecular Weight: 801.97 g/mol
• Exact Mass: 801.35
• IUPAC Name: (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2ncc(-c3cccc4ccccc34)c(OC)c2=O)CN1C(=O)[C@@H](NC(=O)NC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H51N7O8S/c1-6-25-21-41(25,38(52)46-57(54,55)28-18-19-28)45-35(49)32-20-27(23-47(32)37(51)34(40(2,3)4)44-39(53)43-26-14-8-9-15-26)48-36(50)33(56-5)31(22-42-48)30-17-11-13-24-12-7-10-16-29(24)30/h6-7,10-13,16-17,22,25-28,32,34H,1,8-9,14-15,18-21,23H2,2-5H3,(H,45,49)(H,46,52)(H2,43,44,53)/t25-,27-,32+,34-,41-/m1/s1
• InChIKey: HWNBPIMCIKUVQU-LMPQEXDPSA-N
• XLogP: 3.54
• TPSA: 197.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	801.97
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
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 (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide (CID 24951242) is (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2ncc(-c3cccc4ccccc34)c(OC)c2=O)CN1C(=O)[C@@H](NC(=O)NC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is HWNBPIMCIKUVQU-LMPQEXDPSA-N. The full InChI is InChI=1S/C41H51N7O8S/c1-6-25-21-41(25,38(52)46-57(54,55)28-18-19-28)45-35(49)32-20-27(23-47(32)37(51)34(40(2,3)4)44-39(53)43-26-14-8-9-15-26)48-36(50)33(56-5)31(22-42-48)30-17-11-13-24-12-7-10-16-29(24)30/h6-7,10-13,16-17,22,25-28,32,34H,1,8-9,14-15,18-21,23H2,2-5H3,(H,45,49)(H,46,52)(H2,43,44,53)/t25-,27-,32+,34-,41-/m1/s1.

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

(2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 801.97 g/mol, XLogP of 3.54, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(5-methoxy-4-naphthalen-1-yl-6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24951242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).