(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C28H33F3N6O6 — CID 70210342

IUPAC(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cnc2c(c1)CCC2.NCCC[C@@H](N)C(=O)N[C@@H](Cc1cnc2ccccc2c1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O3.C9H10N2O.C2HF3O2/c18-7-3-5-13(19)16(22)21-15(17(23)24)9-11-8-12-4-1-2-6-14(12)20-10-11;10-9(12)7-4-6-2-1-3-8(6)11-5-7;3-2(4,5)1(6)7/h1-2,4,6,8,10,13,15H,3,5,7,9,18-19H2,(H,21,22)(H,23,24);4-5H,1-3H2,(H2,10,12);(H,6,7)/t13-,15+;;/m1../s1
InChIKeyGXGFZCDIKJVPFS-QPGQKYJFSA-N
MW606.60 g/mol
LogP1.72
Rot. Bonds9

About (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 70210342) has the molecular formula C28H33F3N6O6 and a molecular weight of 606.60 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID70210342
Molecular FormulaC28H33F3N6O6
Molecular Weight606.60 g/mol
Exact Mass606.24
IUPAC Name(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cnc2c(c1)CCC2.NCCC[C@@H](N)C(=O)N[C@@H](Cc1cnc2ccccc2c1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O3.C9H10N2O.C2HF3O2/c18-7-3-5-13(19)16(22)21-15(17(23)24)9-11-8-12-4-1-2-6-14(12)20-10-11;10-9(12)7-4-6-2-1-3-8(6)11-5-7;3-2(4,5)1(6)7/h1-2,4,6,8,10,13,15H,3,5,7,9,18-19H2,(H,21,22)(H,23,24);4-5H,1-3H2,(H2,10,12);(H,6,7)/t13-,15+;;/m1../s1
InChIKeyGXGFZCDIKJVPFS-QPGQKYJFSA-N
XLogP1.72
TPSA224.61 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.60
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 70210342) is (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cnc2c(c1)CCC2.NCCC[C@@H](N)C(=O)N[C@@H](Cc1cnc2ccccc2c1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GXGFZCDIKJVPFS-QPGQKYJFSA-N. The full InChI is InChI=1S/C17H22N4O3.C9H10N2O.C2HF3O2/c18-7-3-5-13(19)16(22)21-15(17(23)24)9-11-8-12-4-1-2-6-14(12)20-10-11;10-9(12)7-4-6-2-1-3-8(6)11-5-7;3-2(4,5)1(6)7/h1-2,4,6,8,10,13,15H,3,5,7,9,18-19H2,(H,21,22)(H,23,24);4-5H,1-3H2,(H2,10,12);(H,6,7)/t13-,15+;;/m1../s1.
What are the key properties of (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 606.60 g/mol, XLogP of 1.72, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70210342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).