trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid

C44H55ClN4O9S — CID 159849818

About trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 159849818) has the molecular formula C44H55ClN4O9S and a molecular weight of 851.46 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 159849818
• Molecular Formula: C44H55ClN4O9S
• Molecular Weight: 851.46 g/mol
• Exact Mass: 850.34
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C44H55ClN4O9S/c1-8-26-19-44(26,41(53)54)20-34(50)33-16-28(21-49(33)40(52)30(43(4,5)6)17-37(51)58-27-14-24-13-25(24)15-27)57-36-18-31(32-22-59-42(48-32)46-23(2)3)47-39-29(36)9-10-35(38(39)45)56-12-11-55-7/h8-10,18,22-28,30,33H,1,11-17,19-21H2,2-7H3,(H,46,48)(H,53,54)/t24-,25+,26-,27?,28-,30-,33+,44-/m1/s1
• InChIKey: NPUCEQTYBNZPTL-PTLWYRGWSA-N
• XLogP: 7.84
• TPSA: 166.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.46
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid (CID 159849818) is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is NPUCEQTYBNZPTL-PTLWYRGWSA-N. The full InChI is InChI=1S/C44H55ClN4O9S/c1-8-26-19-44(26,41(53)54)20-34(50)33-16-28(21-49(33)40(52)30(43(4,5)6)17-37(51)58-27-14-24-13-25(24)15-27)57-36-18-31(32-22-59-42(48-32)46-23(2)3)47-39-29(36)9-10-35(38(39)45)56-12-11-55-7/h8-10,18,22-28,30,33H,1,11-17,19-21H2,2-7H3,(H,46,48)(H,53,54)/t24-,25+,26-,27?,28-,30-,33+,44-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 851.46 g/mol, XLogP of 7.84, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 159849818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).