trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate

C44H56N4O9S — CID 159329290

About trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate

trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate (PubChem CID 159329290) has the molecular formula C44H56N4O9S and a molecular weight of 817.02 g/mol. Its IUPAC name is trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
• PubChem CID: 159329290
• Molecular Formula: C44H56N4O9S
• Molecular Weight: 817.02 g/mol
• Exact Mass: 816.38
• IUPAC Name: trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OCC=O)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C44H56N4O9S/c1-8-27-20-44(27,41(53)54-7)21-37(50)36-17-30(22-48(36)40(52)32(43(4,5)6)18-39(51)57-29-14-25-13-26(25)15-29)56-38-19-34(35-23-58-42(47-35)45-24(2)3)46-33-16-28(55-12-11-49)9-10-31(33)38/h9-11,16,19,23-27,29-30,32,36H,8,12-15,17-18,20-22H2,1-7H3,(H,45,47)/t25-,26+,27-,29?,30+,32-,36+,44-/m1/s1
• InChIKey: LETQOWUHNNGLMF-HPWYBJEFSA-N
• XLogP: 7.05
• TPSA: 163.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.02
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate (CID 159329290) is trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OCC=O)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.

What is the InChIKey of trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

The InChIKey is LETQOWUHNNGLMF-HPWYBJEFSA-N. The full InChI is InChI=1S/C44H56N4O9S/c1-8-27-20-44(27,41(53)54-7)21-37(50)36-17-30(22-48(36)40(52)32(43(4,5)6)18-39(51)57-29-14-25-13-26(25)15-29)56-38-19-34(35-23-58-42(47-35)45-24(2)3)46-33-16-28(55-12-11-49)9-10-31(33)38/h9-11,16,19,23-27,29-30,32,36H,8,12-15,17-18,20-22H2,1-7H3,(H,45,47)/t25-,26+,27-,29?,30+,32-,36+,44-/m1/s1.

What are the key properties of trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 817.02 g/mol, XLogP of 7.05, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 159329290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).