trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C34H38F3N5O5S — CID 59154137

IUPACtrans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)N[C@]1(C(=O)O)C[C@H]1C=C
InChIInChI=1S/C34H38F3N5O5S/c1-6-8-9-10-13-41(5)30(43)25-14-22(17-42(25)32(46)40-33(31(44)45)16-21(33)7-2)47-26-15-24(29-39-27(18-48-29)34(35,36)37)38-28-20(4)19(3)11-12-23(26)28/h6-7,11-12,15,18,21-22,25H,1-2,8-10,13-14,16-17H2,3-5H3,(H,40,46)(H,44,45)/t21-,22+,25+,33-/m1/s1
InChIKeyLALQVHZXXROCAG-FPUURHLMSA-N
MW685.77 g/mol
LogP6.37
Rot. Bonds12

About trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 59154137) has the molecular formula C34H38F3N5O5S and a molecular weight of 685.77 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID59154137
Molecular FormulaC34H38F3N5O5S
Molecular Weight685.77 g/mol
Exact Mass685.25
IUPAC Nametrans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)N[C@]1(C(=O)O)C[C@H]1C=C
InChIInChI=1S/C34H38F3N5O5S/c1-6-8-9-10-13-41(5)30(43)25-14-22(17-42(25)32(46)40-33(31(44)45)16-21(33)7-2)47-26-15-24(29-39-27(18-48-29)34(35,36)37)38-28-20(4)19(3)11-12-23(26)28/h6-7,11-12,15,18,21-22,25H,1-2,8-10,13-14,16-17H2,3-5H3,(H,40,46)(H,44,45)/t21-,22+,25+,33-/m1/s1
InChIKeyLALQVHZXXROCAG-FPUURHLMSA-N
XLogP6.37
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.77
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 59154137) is trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid 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)N[C@]1(C(=O)O)C[C@H]1C=C.
What is the InChIKey of trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is LALQVHZXXROCAG-FPUURHLMSA-N. The full InChI is InChI=1S/C34H38F3N5O5S/c1-6-8-9-10-13-41(5)30(43)25-14-22(17-42(25)32(46)40-33(31(44)45)16-21(33)7-2)47-26-15-24(29-39-27(18-48-29)34(35,36)37)38-28-20(4)19(3)11-12-23(26)28/h6-7,11-12,15,18,21-22,25H,1-2,8-10,13-14,16-17H2,3-5H3,(H,40,46)(H,44,45)/t21-,22+,25+,33-/m1/s1.
What are the key properties of trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 685.77 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[(2S,4S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59154137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).