tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H49N7O8S2 — CID 24984307

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 24984307) has the molecular formula C38H49N7O8S2 and a molecular weight of 795.98 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 24984307
• Molecular Formula: C38H49N7O8S2
• Molecular Weight: 795.98 g/mol
• Exact Mass: 795.31
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2CCc2nccs2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H49N7O8S2/c1-8-22-20-38(22,34(48)44-55(50,51)24-13-14-24)43-31(46)28-19-23(21-45(28)33(47)30(36(2,3)4)42-35(49)53-37(5,6)7)52-32-27(15-16-29-39-17-18-54-29)40-25-11-9-10-12-26(25)41-32/h8-12,17-18,22-24,28,30H,1,13-16,19-21H2,2-7H3,(H,42,49)(H,43,46)(H,44,48)/t22-,23-,28+,30-,38?/m1/s1
• InChIKey: ORHSLLVMUFDAHD-BSVCNCDKSA-N
• XLogP: 3.83
• TPSA: 198.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.98
LogP ≤ 5	3.83
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-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 24984307) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-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-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2CCc2nccs2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ORHSLLVMUFDAHD-BSVCNCDKSA-N. The full InChI is InChI=1S/C38H49N7O8S2/c1-8-22-20-38(22,34(48)44-55(50,51)24-13-14-24)43-31(46)28-19-23(21-45(28)33(47)30(36(2,3)4)42-35(49)53-37(5,6)7)52-32-27(15-16-29-39-17-18-54-29)40-25-11-9-10-12-26(25)41-32/h8-12,17-18,22-24,28,30H,1,13-16,19-21H2,2-7H3,(H,42,49)(H,43,46)(H,44,48)/t22-,23-,28+,30-,38?/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 795.98 g/mol, XLogP of 3.83, 13 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-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24984307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).