tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H48ClN7O9S — CID 59018166

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59018166) has the molecular formula C37H48ClN7O9S and a molecular weight of 802.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59018166
• Molecular Formula: C37H48ClN7O9S
• Molecular Weight: 802.35 g/mol
• Exact Mass: 801.29
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-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](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1c(C)nn(C)c1Cl
• InChI: InChI=1S/C37H48ClN7O9S/c1-11-22-18-37(22,33(48)43-55(50,51)27-20(2)42-44(9)29(27)38)41-30(46)26-17-24(53-31-25-13-12-23(52-10)16-21(25)14-15-39-31)19-45(26)32(47)28(35(3,4)5)40-34(49)54-36(6,7)8/h11-16,22,24,26,28H,1,17-19H2,2-10H3,(H,40,49)(H,41,46)(H,43,48)/t22-,24-,26+,28-,37-/m1/s1
• InChIKey: PWUFXYAPWUDREA-WTGGTZEBSA-N
• XLogP: 3.79
• TPSA: 200.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.35
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
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 tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59018166) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-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](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1c(C)nn(C)c1Cl.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PWUFXYAPWUDREA-WTGGTZEBSA-N. The full InChI is InChI=1S/C37H48ClN7O9S/c1-11-22-18-37(22,33(48)43-55(50,51)27-20(2)42-44(9)29(27)38)41-30(46)26-17-24(53-31-25-13-12-23(52-10)16-21(25)14-15-39-31)19-45(26)32(47)28(35(3,4)5)40-34(49)54-36(6,7)8/h11-16,22,24,26,28H,1,17-19H2,2-10H3,(H,40,49)(H,41,46)(H,43,48)/t22-,24-,26+,28-,37-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 802.35 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59018166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).