cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H46N8O8S — CID 24948844

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 24948844) has the molecular formula C39H46N8O8S and a molecular weight of 786.91 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 24948844
• Molecular Formula: C39H46N8O8S
• Molecular Weight: 786.91 g/mol
• Exact Mass: 786.32
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2ncc(-c3cccnc3)c(-c3cccnc3)c2=O)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H46N8O8S/c1-4-26-18-39(26,37(51)45-56(53,54)29-13-14-29)44-34(48)31-17-27(22-46(31)36(50)33(23(2)3)43-38(52)55-28-11-5-6-12-28)47-35(49)32(25-10-8-16-41-20-25)30(21-42-47)24-9-7-15-40-19-24/h4,7-10,15-16,19-21,23,26-29,31,33H,1,5-6,11-14,17-18,22H2,2-3H3,(H,43,52)(H,44,48)(H,45,51)/t26-,27-,31+,33+,39-/m1/s1
• InChIKey: GJVKRYDEJJYXKR-YGNQMFHASA-N
• XLogP: 2.87
• TPSA: 211.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.91
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 24948844) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2ncc(-c3cccnc3)c(-c3cccnc3)c2=O)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GJVKRYDEJJYXKR-YGNQMFHASA-N. The full InChI is InChI=1S/C39H46N8O8S/c1-4-26-18-39(26,37(51)45-56(53,54)29-13-14-29)44-34(48)31-17-27(22-46(31)36(50)33(23(2)3)43-38(52)55-28-11-5-6-12-28)47-35(49)32(25-10-8-16-41-20-25)30(21-42-47)24-9-7-15-40-19-24/h4,7-10,15-16,19-21,23,26-29,31,33H,1,5-6,11-14,17-18,22H2,2-3H3,(H,43,52)(H,44,48)(H,45,51)/t26-,27-,31+,33+,39-/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 786.91 g/mol, XLogP of 2.87, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4,5-dipyridin-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24948844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).