3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid

C32H36F3N5O6 — CID 70095111

IUPAC3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC1CC(CCc2ccc3c(n2)NCCC3)C(=O)N1CC(=O)NC(CC(=O)O)c1cnc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O4.C2HF3O2/c1-2-24-15-21(10-12-23-11-9-19-7-5-13-31-29(19)33-23)30(39)35(24)18-27(36)34-26(16-28(37)38)22-14-20-6-3-4-8-25(20)32-17-22;3-2(4,5)1(6)7/h3-4,6,8-9,11,14,17,21,24,26H,2,5,7,10,12-13,15-16,18H2,1H3,(H,31,33)(H,34,36)(H,37,38);(H,6,7)
InChIKeyMLIPEUPJXSIFIO-UHFFFAOYSA-N
MW643.66 g/mol
LogP4.51
Rot. Bonds10

About 3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid

3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70095111) has the molecular formula C32H36F3N5O6 and a molecular weight of 643.66 g/mol. Its IUPAC name is 3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70095111
Molecular FormulaC32H36F3N5O6
Molecular Weight643.66 g/mol
Exact Mass643.26
IUPAC Name3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC1CC(CCc2ccc3c(n2)NCCC3)C(=O)N1CC(=O)NC(CC(=O)O)c1cnc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O4.C2HF3O2/c1-2-24-15-21(10-12-23-11-9-19-7-5-13-31-29(19)33-23)30(39)35(24)18-27(36)34-26(16-28(37)38)22-14-20-6-3-4-8-25(20)32-17-22;3-2(4,5)1(6)7/h3-4,6,8-9,11,14,17,21,24,26H,2,5,7,10,12-13,15-16,18H2,1H3,(H,31,33)(H,34,36)(H,37,38);(H,6,7)
InChIKeyMLIPEUPJXSIFIO-UHFFFAOYSA-N
XLogP4.51
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.66
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

CID 9827350
CID 9827350
CID 10112695
CID 10112695
CID 10344154
CID 10344154
CID 10456473
CID 10456473
CID 11122429
CID 11122429
CID 11744536
CID 11744536
CID 11753914
CID 11753914
CID 11965389
CID 11965389
CID 44296519
CID 44296519
CID 44296532
CID 44296532
CID 44368757
CID 44368757
CID 44461391
CID 44461391

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid (CID 70095111) is 3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid is CCC1CC(CCc2ccc3c(n2)NCCC3)C(=O)N1CC(=O)NC(CC(=O)O)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MLIPEUPJXSIFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4.C2HF3O2/c1-2-24-15-21(10-12-23-11-9-19-7-5-13-31-29(19)33-23)30(39)35(24)18-27(36)34-26(16-28(37)38)22-14-20-6-3-4-8-25(20)32-17-22;3-2(4,5)1(6)7/h3-4,6,8-9,11,14,17,21,24,26H,2,5,7,10,12-13,15-16,18H2,1H3,(H,31,33)(H,34,36)(H,37,38);(H,6,7).
What are the key properties of 3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid?
3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 643.66 g/mol, XLogP of 4.51, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-ethyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-quinolin-3-ylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70095111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).