[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C85H115N11O25S2 — CID 158273927

About [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 158273927) has the molecular formula C85H115N11O25S2 and a molecular weight of 1755.04 g/mol. Its IUPAC name is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158273927
• Molecular Formula: C85H115N11O25S2
• Molecular Weight: 1755.04 g/mol
• Exact Mass: 1753.75
• IUPAC Name: [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[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)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.O=C(OC1C[C@@H]2C[C@@H]2C1)ON1C(=O)CCC1=O
• InChI: InChI=1S/C38H51N5O10S.C36H51N5O10S.C11H13NO5/c1-7-24-19-38(24,34(46)42-54(48,49)53-37(5)11-12-37)41-31(44)29-18-27(51-32-28-9-8-25(50-6)15-21(28)10-13-39-32)20-43(29)33(45)30(36(2,3)4)40-35(47)52-26-16-22-14-23(22)17-26;1-10-22-19-36(22,31(44)40-52(46,47)51-35(8)14-15-35)39-28(42)26-18-24(49-29-25-12-11-23(48-9)17-21(25)13-16-37-29)20-41(26)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7;13-9-1-2-10(14)12(9)17-11(15)16-8-4-6-3-7(6)5-8/h8-10,13,15,22-24,26-27,29-30H,7,11-12,14,16-20H2,1-6H3,(H,40,47)(H,41,44)(H,42,46);11-13,16-17,22,24,26-27H,10,14-15,18-20H2,1-9H3,(H,38,45)(H,39,42)(H,40,44);6-8H,1-5H2/t22-,23+,24-,26?,27-,29+,30-,38-;22-,24-,26+,27-,36-;6-,7+,8?/m11./s1
• InChIKey: GJJLUNCLXWKWIH-UEXQBMQUSA-N
• XLogP: 8.49
• TPSA: 456.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1755.04
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 158273927) is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC[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)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.O=C(OC1C[C@@H]2C[C@@H]2C1)ON1C(=O)CCC1=O.

What is the InChIKey of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GJJLUNCLXWKWIH-UEXQBMQUSA-N. The full InChI is InChI=1S/C38H51N5O10S.C36H51N5O10S.C11H13NO5/c1-7-24-19-38(24,34(46)42-54(48,49)53-37(5)11-12-37)41-31(44)29-18-27(51-32-28-9-8-25(50-6)15-21(28)10-13-39-32)20-43(29)33(45)30(36(2,3)4)40-35(47)52-26-16-22-14-23(22)17-26;1-10-22-19-36(22,31(44)40-52(46,47)51-35(8)14-15-35)39-28(42)26-18-24(49-29-25-12-11-23(48-9)17-21(25)13-16-37-29)20-41(26)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7;13-9-1-2-10(14)12(9)17-11(15)16-8-4-6-3-7(6)5-8/h8-10,13,15,22-24,26-27,29-30H,7,11-12,14,16-20H2,1-6H3,(H,40,47)(H,41,44)(H,42,46);11-13,16-17,22,24,26-27H,10,14-15,18-20H2,1-9H3,(H,38,45)(H,39,42)(H,40,44);6-8H,1-5H2/t22-,23+,24-,26?,27-,29+,30-,38-;22-,24-,26+,27-,36-;6-,7+,8?/m11./s1.

What are the key properties of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1755.04 g/mol, XLogP of 8.49, 27 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,5S)-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158273927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).