prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H46N6O9S — CID 89229054

About prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 89229054) has the molecular formula C35H46N6O9S and a molecular weight of 726.85 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89229054
• Molecular Formula: C35H46N6O9S
• Molecular Weight: 726.85 g/mol
• Exact Mass: 726.30
• IUPAC Name: prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nnc(OC(C)C)c3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(=C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H46N6O9S/c1-9-21-17-35(21,32(44)40-51(46,47)23-14-15-23)37-28(42)26-16-22(18-41(26)31(43)27(34(6,7)8)36-33(45)49-20(4)5)50-30-25-13-11-10-12-24(25)29(38-39-30)48-19(2)3/h9-13,19,21-23,26-27H,1,4,14-18H2,2-3,5-8H3,(H,36,45)(H,37,42)(H,40,44)/t21?,22-,26+,27-,35-/m1/s1
• InChIKey: RJFGETOUDZOTFD-HYCRLADBSA-N
• XLogP: 3.11
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.85
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 89229054) is prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nnc(OC(C)C)c3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(=C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RJFGETOUDZOTFD-HYCRLADBSA-N. The full InChI is InChI=1S/C35H46N6O9S/c1-9-21-17-35(21,32(44)40-51(46,47)23-14-15-23)37-28(42)26-16-22(18-41(26)31(43)27(34(6,7)8)36-33(45)49-20(4)5)50-30-25-13-11-10-12-24(25)29(38-39-30)48-19(2)3/h9-13,19,21-23,26-27H,1,4,14-18H2,2-3,5-8H3,(H,36,45)(H,37,42)(H,40,44)/t21?,22-,26+,27-,35-/m1/s1.

What are the key properties of prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 726.85 g/mol, XLogP of 3.11, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-propan-2-yloxyphthalazin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89229054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).