propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate

C29H29F3N6O6 — CID 11714220

IUPACpropan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)N3C[C@](O)(c4ncccn4)C[C@H]3C(=O)OC(C)C)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C29H29F3N6O6/c1-14(2)43-26(40)18-12-28(41,27-34-10-5-11-35-27)13-38(18)25(39)22-23(15(3)33)44-24(37-22)17-6-8-19(42-4)21-16(17)7-9-20(36-21)29(30,31)32/h5-11,14-15,18,41H,12-13,33H2,1-4H3/t15-,18-,28-/m0/s1
InChIKeyHDRHJXMKOUQXEI-YIQPMRTKSA-N
MW614.58 g/mol
LogP3.78
Rot. Bonds7

About propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate

propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate (PubChem CID 11714220) has the molecular formula C29H29F3N6O6 and a molecular weight of 614.58 g/mol. Its IUPAC name is propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate
PubChem CID11714220
Molecular FormulaC29H29F3N6O6
Molecular Weight614.58 g/mol
Exact Mass614.21
IUPAC Namepropan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)N3C[C@](O)(c4ncccn4)C[C@H]3C(=O)OC(C)C)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C29H29F3N6O6/c1-14(2)43-26(40)18-12-28(41,27-34-10-5-11-35-27)13-38(18)25(39)22-23(15(3)33)44-24(37-22)17-6-8-19(42-4)21-16(17)7-9-20(36-21)29(30,31)32/h5-11,14-15,18,41H,12-13,33H2,1-4H3/t15-,18-,28-/m0/s1
InChIKeyHDRHJXMKOUQXEI-YIQPMRTKSA-N
XLogP3.78
TPSA166.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate 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 propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate (CID 11714220) is propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate is COc1ccc(-c2nc(C(=O)N3C[C@](O)(c4ncccn4)C[C@H]3C(=O)OC(C)C)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate?
The InChIKey is HDRHJXMKOUQXEI-YIQPMRTKSA-N. The full InChI is InChI=1S/C29H29F3N6O6/c1-14(2)43-26(40)18-12-28(41,27-34-10-5-11-35-27)13-38(18)25(39)22-23(15(3)33)44-24(37-22)17-6-8-19(42-4)21-16(17)7-9-20(36-21)29(30,31)32/h5-11,14-15,18,41H,12-13,33H2,1-4H3/t15-,18-,28-/m0/s1.
What are the key properties of propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate?
propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate has a molecular weight of 614.58 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,4S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-pyrimidin-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11714220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).