cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C74H95ClFN15O16S2 — CID 158147819

About cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 158147819) has the molecular formula C74H95ClFN15O16S2 and a molecular weight of 1569.25 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158147819
• Molecular Formula: C74H95ClFN15O16S2
• Molecular Weight: 1569.25 g/mol
• Exact Mass: 1567.62
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(NC3CC3)nc(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(Cl)nc(Nc3ccc(F)cc3)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H51N7O8S.C35H44ClFN8O8S/c1-5-24-21-39(24,36(49)45-55(51,52)28-17-18-28)44-34(47)29-19-27(22-46(29)35(48)32(38(2,3)4)43-37(50)54-26-13-9-10-14-26)53-31-20-30(40-25-15-16-25)41-33(42-31)23-11-7-6-8-12-23;1-5-19-17-35(19,29(48)44-54(50,51)24-14-15-24)43-27(46)25-16-23(52-32-41-30(36)40-31(42-32)38-21-12-10-20(37)11-13-21)18-45(25)28(47)26(34(2,3)4)39-33(49)53-22-8-6-7-9-22/h5-8,11-12,20,24-29,32H,1,9-10,13-19,21-22H2,2-4H3,(H,43,50)(H,44,47)(H,45,49)(H,40,41,42);5,10-13,19,22-26H,1,6-9,14-18H2,2-4H3,(H,39,49)(H,43,46)(H,44,48)(H,38,40,41,42)/t24?,27-,29+,32-,39-;19-,23-,25+,26-,35-/m11/s1
• InChIKey: FUSRFWGJXNFQTR-HYNNUFBDSA-N
• XLogP: 7.33
• TPSA: 408.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1569.25
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 158147819) is cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(NC3CC3)nc(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(Cl)nc(Nc3ccc(F)cc3)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FUSRFWGJXNFQTR-HYNNUFBDSA-N. The full InChI is InChI=1S/C39H51N7O8S.C35H44ClFN8O8S/c1-5-24-21-39(24,36(49)45-55(51,52)28-17-18-28)44-34(47)29-19-27(22-46(29)35(48)32(38(2,3)4)43-37(50)54-26-13-9-10-14-26)53-31-20-30(40-25-15-16-25)41-33(42-31)23-11-7-6-8-12-23;1-5-19-17-35(19,29(48)44-54(50,51)24-14-15-24)43-27(46)25-16-23(52-32-41-30(36)40-31(42-32)38-21-12-10-20(37)11-13-21)18-45(25)28(47)26(34(2,3)4)39-33(49)53-22-8-6-7-9-22/h5-8,11-12,20,24-29,32H,1,9-10,13-19,21-22H2,2-4H3,(H,43,50)(H,44,47)(H,45,49)(H,40,41,42);5,10-13,19,22-26H,1,6-9,14-18H2,2-4H3,(H,39,49)(H,43,46)(H,44,48)(H,38,40,41,42)/t24?,27-,29+,32-,39-;19-,23-,25+,26-,35-/m11/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1569.25 g/mol, XLogP of 7.33, 27 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S,4R)-4-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158147819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).