trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C36H41F3N4O5S — CID 59154095

About trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 59154095) has the molecular formula C36H41F3N4O5S and a molecular weight of 698.81 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 59154095
• Molecular Formula: C36H41F3N4O5S
• Molecular Weight: 698.81 g/mol
• Exact Mass: 698.27
• IUPAC Name: trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)C[C@]1(C(=O)OC)C[C@H]1C=C
• InChI: InChI=1S/C36H41F3N4O5S/c1-7-9-10-11-14-42(5)33(45)27-15-24(19-43(27)30(44)18-35(34(46)47-6)17-23(35)8-2)48-28-16-26(32-41-29(20-49-32)36(37,38)39)40-31-22(4)21(3)12-13-25(28)31/h7-8,12-13,16,20,23-24,27H,1-2,9-11,14-15,17-19H2,3-6H3/t23-,24+,27+,35-/m1/s1
• InChIKey: YWJWENKBDQDVQU-RLGJMXQLSA-N
• XLogP: 6.91
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.81
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 59154095) is trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)C[C@]1(C(=O)OC)C[C@H]1C=C.

What is the InChIKey of trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is YWJWENKBDQDVQU-RLGJMXQLSA-N. The full InChI is InChI=1S/C36H41F3N4O5S/c1-7-9-10-11-14-42(5)33(45)27-15-24(19-43(27)30(44)18-35(34(46)47-6)17-23(35)8-2)48-28-16-26(32-41-29(20-49-32)36(37,38)39)40-31-22(4)21(3)12-13-25(28)31/h7-8,12-13,16,20,23-24,27H,1-2,9-11,14-15,17-19H2,3-6H3/t23-,24+,27+,35-/m1/s1.

What are the key properties of trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 698.81 g/mol, XLogP of 6.91, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 59154095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).