prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C34H41F3N6O8S — CID 89229094

About prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 89229094) has the molecular formula C34H41F3N6O8S and a molecular weight of 750.80 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-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-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89229094
• Molecular Formula: C34H41F3N6O8S
• Molecular Weight: 750.80 g/mol
• Exact Mass: 750.27
• IUPAC Name: prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3nc(C)ccc23)CN1C(=O)[C@@H](NC(=O)OC(=C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C34H41F3N6O8S/c1-8-19-15-33(19,30(46)42-52(48,49)21-10-11-21)41-28(44)23-13-20(16-43(23)29(45)26(32(5,6)7)40-31(47)50-17(2)3)51-24-14-25(34(35,36)37)39-27-22(24)12-9-18(4)38-27/h8-9,12,14,19-21,23,26H,1-2,10-11,13,15-16H2,3-7H3,(H,40,47)(H,41,44)(H,42,46)/t19?,20-,23+,26-,33?/m1/s1
• InChIKey: INEJILLGEMIRHS-VICKZPCKSA-N
• XLogP: 3.65
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.80
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-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-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 89229094) is prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-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-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-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-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3nc(C)ccc23)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-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is INEJILLGEMIRHS-VICKZPCKSA-N. The full InChI is InChI=1S/C34H41F3N6O8S/c1-8-19-15-33(19,30(46)42-52(48,49)21-10-11-21)41-28(44)23-13-20(16-43(23)29(45)26(32(5,6)7)40-31(47)50-17(2)3)51-24-14-25(34(35,36)37)39-27-22(24)12-9-18(4)38-27/h8-9,12,14,19-21,23,26H,1-2,10-11,13,15-16H2,3-7H3,(H,40,47)(H,41,44)(H,42,46)/t19?,20-,23+,26-,33?/m1/s1.

What are the key properties of prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 750.80 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[7-methyl-2-(trifluoromethyl)-1,8-naphthyridin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89229094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).