ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride

C28H31ClF3N5O6 — CID 25167214

IUPACethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1C[C@@H](NC(=O)C2CC2)CN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N.Cl
InChIInChI=1S/C28H30F3N5O6.ClH/c1-4-41-27(39)18-11-15(33-24(37)14-5-6-14)12-36(18)26(38)22-23(13(2)32)42-25(35-22)17-7-9-19(40-3)21-16(17)8-10-20(34-21)28(29,30)31;/h7-10,13-15,18H,4-6,11-12,32H2,1-3H3,(H,33,37);1H/t13-,15+,18-;/m0./s1
InChIKeyAIGXUDSIKQPGCP-AAUZLZPBSA-N
MW626.03 g/mol
LogP4.03
Rot. Bonds8

About ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride

ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 25167214) has the molecular formula C28H31ClF3N5O6 and a molecular weight of 626.03 g/mol. Its IUPAC name is ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID25167214
Molecular FormulaC28H31ClF3N5O6
Molecular Weight626.03 g/mol
Exact Mass625.19
IUPAC Nameethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1C[C@@H](NC(=O)C2CC2)CN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N.Cl
InChIInChI=1S/C28H30F3N5O6.ClH/c1-4-41-27(39)18-11-15(33-24(37)14-5-6-14)12-36(18)26(38)22-23(13(2)32)42-25(35-22)17-7-9-19(40-3)21-16(17)8-10-20(34-21)28(29,30)31;/h7-10,13-15,18H,4-6,11-12,32H2,1-3H3,(H,33,37);1H/t13-,15+,18-;/m0./s1
InChIKeyAIGXUDSIKQPGCP-AAUZLZPBSA-N
XLogP4.03
TPSA149.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.03
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride (CID 25167214) is ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride is CCOC(=O)[C@@H]1C[C@@H](NC(=O)C2CC2)CN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N.Cl.
What is the InChIKey of ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is AIGXUDSIKQPGCP-AAUZLZPBSA-N. The full InChI is InChI=1S/C28H30F3N5O6.ClH/c1-4-41-27(39)18-11-15(33-24(37)14-5-6-14)12-36(18)26(38)22-23(13(2)32)42-25(35-22)17-7-9-19(40-3)21-16(17)8-10-20(34-21)28(29,30)31;/h7-10,13-15,18H,4-6,11-12,32H2,1-3H3,(H,33,37);1H/t13-,15+,18-;/m0./s1.
What are the key properties of ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride?
ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 626.03 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 25167214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).