tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride

C75H77ClN12O14S4 — CID 158525620

About tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride

tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride (PubChem CID 158525620) has the molecular formula C75H77ClN12O14S4 and a molecular weight of 1534.23 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 158525620
• Molecular Formula: C75H77ClN12O14S4
• Molecular Weight: 1534.23 g/mol
• Exact Mass: 1532.43
• IUPAC Name: tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H]1Cc2ccccc2N1)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H]1Cc2ccccc2N1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Cl
• InChI: InChI=1S/C40H42N6O8S2.C35H34N6O6S2.ClH/c1-5-24-21-40(24,37(49)44-56(51,52)26-16-17-26)43-34(47)30-20-25(53-35-33(32-15-10-18-55-32)41-27-12-7-8-13-28(27)42-35)22-45(30)36(48)31-19-23-11-6-9-14-29(23)46(31)38(50)54-39(2,3)4;1-2-21-18-35(21,34(44)40-49(45,46)23-13-14-23)39-31(42)28-17-22(19-41(28)33(43)27-16-20-8-3-4-9-24(20)36-27)47-32-30(29-12-7-15-48-29)37-25-10-5-6-11-26(25)38-32;/h5-15,18,24-26,30-31H,1,16-17,19-22H2,2-4H3,(H,43,47)(H,44,49);2-12,15,21-23,27-28,36H,1,13-14,16-19H2,(H,39,42)(H,40,44);1H/t24-,25-,30+,31+,40-;21-,22-,27+,28+,35-;/m11./s1
• InChIKey: NPZVVDPZQRMWND-AUPRRXPZSA-N
• XLogP: 8.58
• TPSA: 336.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.23
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride (CID 158525620) is tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H]1Cc2ccccc2N1)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H]1Cc2ccccc2N1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Cl.

What is the InChIKey of tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is NPZVVDPZQRMWND-AUPRRXPZSA-N. The full InChI is InChI=1S/C40H42N6O8S2.C35H34N6O6S2.ClH/c1-5-24-21-40(24,37(49)44-56(51,52)26-16-17-26)43-34(47)30-20-25(53-35-33(32-15-10-18-55-32)41-27-12-7-8-13-28(27)42-35)22-45(30)36(48)31-19-23-11-6-9-14-29(23)46(31)38(50)54-39(2,3)4;1-2-21-18-35(21,34(44)40-49(45,46)23-13-14-23)39-31(42)28-17-22(19-41(28)33(43)27-16-20-8-3-4-9-24(20)36-27)47-32-30(29-12-7-15-48-29)37-25-10-5-6-11-26(25)38-32;/h5-15,18,24-26,30-31H,1,16-17,19-22H2,2-4H3,(H,43,47)(H,44,49);2-12,15,21-23,27-28,36H,1,13-14,16-19H2,(H,39,42)(H,40,44);1H/t24-,25-,30+,31+,40-;21-,22-,27+,28+,35-;/m11./s1.

What are the key properties of tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride?

tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 1534.23 g/mol, XLogP of 8.58, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 158525620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).