cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H53FN8O8S — CID 25167528

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 25167528) has the molecular formula C39H53FN8O8S and a molecular weight of 812.97 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 25167528
• Molecular Formula: C39H53FN8O8S
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.37
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-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](Oc2cc(NC(C)C)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/C39H53FN8O8S/c1-7-23-20-39(23,35(51)47-57(53,54)28-16-17-28)46-33(49)29-18-27(21-48(29)34(50)32(38(4,5)6)45-37(52)56-26-10-8-9-11-26)55-31-19-30(41-22(2)3)43-36(44-31)42-25-14-12-24(40)13-15-25/h7,12-15,19,22-23,26-29,32H,1,8-11,16-18,20-21H2,2-6H3,(H,45,52)(H,46,49)(H,47,51)(H2,41,42,43,44)/t23-,27-,29+,32-,39-/m1/s1
• InChIKey: AXOIRNNWUOKHEM-SSPHAVNJSA-N
• XLogP: 4.28
• TPSA: 210.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
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 cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 25167528) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-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](Oc2cc(NC(C)C)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)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AXOIRNNWUOKHEM-SSPHAVNJSA-N. The full InChI is InChI=1S/C39H53FN8O8S/c1-7-23-20-39(23,35(51)47-57(53,54)28-16-17-28)46-33(49)29-18-27(21-48(29)34(50)32(38(4,5)6)45-37(52)56-26-10-8-9-11-26)55-31-19-30(41-22(2)3)43-36(44-31)42-25-14-12-24(40)13-15-25/h7,12-15,19,22-23,26-29,32H,1,8-11,16-18,20-21H2,2-6H3,(H,45,52)(H,46,49)(H,47,51)(H2,41,42,43,44)/t23-,27-,29+,32-,39-/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 812.97 g/mol, XLogP of 4.28, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25167528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).