tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C44H54N6O8S — CID 24950447

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 24950447) has the molecular formula C44H54N6O8S and a molecular weight of 827.02 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 24950447
• Molecular Formula: C44H54N6O8S
• Molecular Weight: 827.02 g/mol
• Exact Mass: 826.37
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-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(C3Cc4ccccc4C3)c(-c3ccccc3)c2=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H54N6O8S/c1-8-30-23-44(30,40(54)48-59(56,57)32-18-19-32)47-37(51)34-22-31(25-49(34)39(53)36(42(2,3)4)46-41(55)58-43(5,6)7)50-38(52)35(26-14-10-9-11-15-26)33(24-45-50)29-20-27-16-12-13-17-28(27)21-29/h8-17,24,29-32,34,36H,1,18-23,25H2,2-7H3,(H,46,55)(H,47,51)(H,48,54)/t30-,31-,34+,36-,44-/m1/s1
• InChIKey: FPOMGCGIANAGAH-ORRASGRVSA-N
• XLogP: 4.54
• TPSA: 185.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	827.02
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
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 tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 24950447) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-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(C3Cc4ccccc4C3)c(-c3ccccc3)c2=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FPOMGCGIANAGAH-ORRASGRVSA-N. The full InChI is InChI=1S/C44H54N6O8S/c1-8-30-23-44(30,40(54)48-59(56,57)32-18-19-32)47-37(51)34-22-31(25-49(34)39(53)36(42(2,3)4)46-41(55)58-43(5,6)7)50-38(52)35(26-14-10-9-11-15-26)33(24-45-50)29-20-27-16-12-13-17-28(27)21-29/h8-17,24,29-32,34,36H,1,18-23,25H2,2-7H3,(H,46,55)(H,47,51)(H,48,54)/t30-,31-,34+,36-,44-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 827.02 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24950447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).