(2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C26H30F3N5O6 — CID 67563714

IUPAC(2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cnc2ccccc2c1.NCC(C[C@H](N)C(=O)O)C(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3.C10H8N2O.C2HF3O2/c15-8-10(7-12(17)14(19)20)13(18)11(16)6-9-4-2-1-3-5-9;11-10(13)8-5-7-3-1-2-4-9(7)12-6-8;3-2(4,5)1(6)7/h1-5,10-12H,6-8,15-17H2,(H,19,20);1-6H,(H2,11,13);(H,6,7)/t10?,11-,12-;;/m0../s1
InChIKeyGBNCBBQXGZMUSH-MFYHPTIYSA-N
MW565.55 g/mol
LogP1.47
Rot. Bonds9

About (2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

(2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67563714) has the molecular formula C26H30F3N5O6 and a molecular weight of 565.55 g/mol. Its IUPAC name is (2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67563714
Molecular FormulaC26H30F3N5O6
Molecular Weight565.55 g/mol
Exact Mass565.21
IUPAC Name(2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cnc2ccccc2c1.NCC(C[C@H](N)C(=O)O)C(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3.C10H8N2O.C2HF3O2/c15-8-10(7-12(17)14(19)20)13(18)11(16)6-9-4-2-1-3-5-9;11-10(13)8-5-7-3-1-2-4-9(7)12-6-8;3-2(4,5)1(6)7/h1-5,10-12H,6-8,15-17H2,(H,19,20);1-6H,(H2,11,13);(H,6,7)/t10?,11-,12-;;/m0../s1
InChIKeyGBNCBBQXGZMUSH-MFYHPTIYSA-N
XLogP1.47
TPSA225.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 51.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;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

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 67563714) is (2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cnc2ccccc2c1.NCC(C[C@H](N)C(=O)O)C(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GBNCBBQXGZMUSH-MFYHPTIYSA-N. The full InChI is InChI=1S/C14H21N3O3.C10H8N2O.C2HF3O2/c15-8-10(7-12(17)14(19)20)13(18)11(16)6-9-4-2-1-3-5-9;11-10(13)8-5-7-3-1-2-4-9(7)12-6-8;3-2(4,5)1(6)7/h1-5,10-12H,6-8,15-17H2,(H,19,20);1-6H,(H2,11,13);(H,6,7)/t10?,11-,12-;;/m0../s1.
What are the key properties of (2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
(2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.55 g/mol, XLogP of 1.47, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-diamino-4-(aminomethyl)-5-oxo-7-phenylheptanoic acid;quinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67563714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).