[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H58N6O8S — CID 88583742

About [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 88583742) has the molecular formula C42H58N6O8S and a molecular weight of 807.03 g/mol. Its IUPAC name is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 88583742
• Molecular Formula: C42H58N6O8S
• Molecular Weight: 807.03 g/mol
• Exact Mass: 806.40
• IUPAC Name: [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC1C[C@@]1(C=O)NC(=O)[C@@H]1C[C@@H](Oc2cc(C3CSC(NC(C)C)=N3)nc3cc(OCCOC)ccc23)CN1C(=O)C(NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C
• InChI: InChI=1S/C42H58N6O8S/c1-8-26-19-42(26,22-49)47-37(50)34-17-29(20-48(34)38(51)36(41(4,5)6)46-40(52)56-28-14-24-13-25(24)15-28)55-35-18-32(33-21-57-39(45-33)43-23(2)3)44-31-16-27(9-10-30(31)35)54-12-11-53-7/h9-10,16,18,22-26,28-29,33-34,36H,8,11-15,17,19-21H2,1-7H3,(H,43,45)(H,46,52)(H,47,50)/t24-,25+,26?,28?,29-,33?,34+,36?,42+/m1/s1
• InChIKey: ASYVSWCZHJYSSR-ZGPXEKPYSA-N
• XLogP: 5.17
• TPSA: 169.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.03
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 88583742) is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC1C[C@@]1(C=O)NC(=O)[C@@H]1C[C@@H](Oc2cc(C3CSC(NC(C)C)=N3)nc3cc(OCCOC)ccc23)CN1C(=O)C(NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C.

What is the InChIKey of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ASYVSWCZHJYSSR-ZGPXEKPYSA-N. The full InChI is InChI=1S/C42H58N6O8S/c1-8-26-19-42(26,22-49)47-37(50)34-17-29(20-48(34)38(51)36(41(4,5)6)46-40(52)56-28-14-24-13-25(24)15-28)55-35-18-32(33-21-57-39(45-33)43-23(2)3)44-31-16-27(9-10-30(31)35)54-12-11-53-7/h9-10,16,18,22-26,28-29,33-34,36H,8,11-15,17,19-21H2,1-7H3,(H,43,45)(H,46,52)(H,47,50)/t24-,25+,26?,28?,29-,33?,34+,36?,42+/m1/s1.

What are the key properties of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 807.03 g/mol, XLogP of 5.17, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[1-[(2S,4R)-2-[[(1R)-2-ethyl-1-formylcyclopropyl]carbamoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88583742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).