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

C37H49N7O8S2 — CID 24950109

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

cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4-pyrrolidin-1-yl-5-thiophen-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 24950109) has the molecular formula C37H49N7O8S2 and a molecular weight of 783.97 g/mol. Its IUPAC name is cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4-pyrrolidin-1-yl-5-thiophen-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4-pyrrolidin-1-yl-5-thiophen-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 24950109
• Molecular Formula: C37H49N7O8S2
• Molecular Weight: 783.97 g/mol
• Exact Mass: 783.31
• IUPAC Name: cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4-pyrrolidin-1-yl-5-thiophen-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2ncc(N3CCCC3)c(-c3ccsc3)c2=O)CN1C(=O)[C@@H](NC(=O)OC1CCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H49N7O8S2/c1-5-23-18-37(23,34(48)41-54(50,51)26-11-12-26)40-31(45)27-17-24(20-43(27)33(47)30(36(2,3)4)39-35(49)52-25-9-8-10-25)44-32(46)29(22-13-16-53-21-22)28(19-38-44)42-14-6-7-15-42/h5,13,16,19,21,23-27,30H,1,6-12,14-15,17-18,20H2,2-4H3,(H,39,49)(H,40,45)(H,41,48)/t23-,24-,27+,30-,37-/m1/s1
• InChIKey: LUJJCZDKZSIWHJ-GGKVODSKSA-N
• XLogP: 3.08
• TPSA: 189.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.97
LogP ≤ 5	3.08
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 cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4-pyrrolidin-1-yl-5-thiophen-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4-pyrrolidin-1-yl-5-thiophen-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 24950109) is cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4-pyrrolidin-1-yl-5-thiophen-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4-pyrrolidin-1-yl-5-thiophen-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2ncc(N3CCCC3)c(-c3ccsc3)c2=O)CN1C(=O)[C@@H](NC(=O)OC1CCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is LUJJCZDKZSIWHJ-GGKVODSKSA-N. The full InChI is InChI=1S/C37H49N7O8S2/c1-5-23-18-37(23,34(48)41-54(50,51)26-11-12-26)40-31(45)27-17-24(20-43(27)33(47)30(36(2,3)4)39-35(49)52-25-9-8-10-25)44-32(46)29(22-13-16-53-21-22)28(19-38-44)42-14-6-7-15-42/h5,13,16,19,21,23-27,30H,1,6-12,14-15,17-18,20H2,2-4H3,(H,39,49)(H,40,45)(H,41,48)/t23-,24-,27+,30-,37-/m1/s1.

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

cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4-pyrrolidin-1-yl-5-thiophen-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 783.97 g/mol, XLogP of 3.08, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-oxo-4-pyrrolidin-1-yl-5-thiophen-3-ylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24950109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).