cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C35H43N7O8S — CID 70284902

About cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 70284902) has the molecular formula C35H43N7O8S and a molecular weight of 721.84 g/mol. Its IUPAC name is cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 70284902
• Molecular Formula: C35H43N7O8S
• Molecular Weight: 721.84 g/mol
• Exact Mass: 721.29
• IUPAC Name: cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(NC3CC3)nc(-c3ccccc3)n2)CN1C(=O)CNC(=O)OC1CCCC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H43N7O8S/c1-2-22-18-35(22,33(45)41-51(47,48)26-14-15-26)40-32(44)27-16-25(20-42(27)30(43)19-36-34(46)50-24-10-6-7-11-24)49-29-17-28(37-23-12-13-23)38-31(39-29)21-8-4-3-5-9-21/h2-5,8-9,17,22-27H,1,6-7,10-16,18-20H2,(H,36,46)(H,40,44)(H,41,45)(H,37,38,39)/t22?,25-,27+,35-/m1/s1
• InChIKey: ROFACTMPANPOBG-KKZMMLFWSA-N
• XLogP: 2.40
• TPSA: 198.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.84
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 70284902) is cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(NC3CC3)nc(-c3ccccc3)n2)CN1C(=O)CNC(=O)OC1CCCC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is ROFACTMPANPOBG-KKZMMLFWSA-N. The full InChI is InChI=1S/C35H43N7O8S/c1-2-22-18-35(22,33(45)41-51(47,48)26-14-15-26)40-32(44)27-16-25(20-42(27)30(43)19-36-34(46)50-24-10-6-7-11-24)49-29-17-28(37-23-12-13-23)38-31(39-29)21-8-4-3-5-9-21/h2-5,8-9,17,22-27H,1,6-7,10-16,18-20H2,(H,36,46)(H,40,44)(H,41,45)(H,37,38,39)/t22?,25-,27+,35-/m1/s1.

What are the key properties of cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 721.84 g/mol, XLogP of 2.40, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70284902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).