(2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid

C26H26F3N5O6 — CID 66607310

IUPAC(2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2nc(C(=O)N3CC(NC(=O)C4CC4)C[C@H]3C(=O)O)c(C(C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H26F3N5O6/c1-11(30)21-20(24(36)34-10-13(9-16(34)25(37)38)31-22(35)12-3-4-12)33-23(40-21)15-5-7-17(39-2)19-14(15)6-8-18(32-19)26(27,28)29/h5-8,11-13,16H,3-4,9-10,30H2,1-2H3,(H,31,35)(H,37,38)/t11?,13?,16-/m0/s1
InChIKeyPSOJKJSOMDDFCK-TZDAIYRESA-N
MW561.52 g/mol
LogP3.13
Rot. Bonds7

About (2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid

(2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid (PubChem CID 66607310) has the molecular formula C26H26F3N5O6 and a molecular weight of 561.52 g/mol. Its IUPAC name is (2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid
PubChem CID66607310
Molecular FormulaC26H26F3N5O6
Molecular Weight561.52 g/mol
Exact Mass561.18
IUPAC Name(2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2nc(C(=O)N3CC(NC(=O)C4CC4)C[C@H]3C(=O)O)c(C(C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H26F3N5O6/c1-11(30)21-20(24(36)34-10-13(9-16(34)25(37)38)31-22(35)12-3-4-12)33-23(40-21)15-5-7-17(39-2)19-14(15)6-8-18(32-19)26(27,28)29/h5-8,11-13,16H,3-4,9-10,30H2,1-2H3,(H,31,35)(H,37,38)/t11?,13?,16-/m0/s1
InChIKeyPSOJKJSOMDDFCK-TZDAIYRESA-N
XLogP3.13
TPSA160.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid (CID 66607310) is (2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid is COc1ccc(-c2nc(C(=O)N3CC(NC(=O)C4CC4)C[C@H]3C(=O)O)c(C(C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of (2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid?
The InChIKey is PSOJKJSOMDDFCK-TZDAIYRESA-N. The full InChI is InChI=1S/C26H26F3N5O6/c1-11(30)21-20(24(36)34-10-13(9-16(34)25(37)38)31-22(35)12-3-4-12)33-23(40-21)15-5-7-17(39-2)19-14(15)6-8-18(32-19)26(27,28)29/h5-8,11-13,16H,3-4,9-10,30H2,1-2H3,(H,31,35)(H,37,38)/t11?,13?,16-/m0/s1.
What are the key properties of (2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid?
(2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid has a molecular weight of 561.52 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66607310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).