(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)

C22H26F6N2O6 — CID 24799463

IUPAC(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2.2C2HF3O2/c19-15(11-13-7-3-1-4-8-13)17(21)18(22)16(20)12-14-9-5-2-6-10-14;2*3-2(4,5)1(6)7/h1-10,15-18,21-22H,11-12,19-20H2;2*(H,6,7)/t15-,16-,17-,18-;;/m0../s1
InChIKeyCCLMMHKEYXGGOJ-YFNLOMLYSA-N
MW528.45 g/mol
LogP2.11
Rot. Bonds7

About (2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)

(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 24799463) has the molecular formula C22H26F6N2O6 and a molecular weight of 528.45 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
PubChem CID24799463
Molecular FormulaC22H26F6N2O6
Molecular Weight528.45 g/mol
Exact Mass528.17
IUPAC Name(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2.2C2HF3O2/c19-15(11-13-7-3-1-4-8-13)17(21)18(22)16(20)12-14-9-5-2-6-10-14;2*3-2(4,5)1(6)7/h1-10,15-18,21-22H,11-12,19-20H2;2*(H,6,7)/t15-,16-,17-,18-;;/m0../s1
InChIKeyCCLMMHKEYXGGOJ-YFNLOMLYSA-N
XLogP2.11
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.45
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(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

(2S,3R)-3-amino-1,1-difluoro-4-phenylbutan-2-ol
CID 97184226
(2R,3R)-3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol
CID 28820182
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655
(2S,3S)-3-amino-2-hydroxy-4-phenylbutanamide
CID 57194593
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 69029068
(3R,4S)-4-amino-3-hydroxy-5-phenylpentan-2-one
CID 59897360
2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol
CID 22284216
methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride
CID 71528128
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
(2R)-3-amino-N-benzyl-2-hydroxypentanamide;2,2,2-trifluoroacetic acid
CID 131737762

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid) (CID 24799463) is (2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid) is N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CCLMMHKEYXGGOJ-YFNLOMLYSA-N. The full InChI is InChI=1S/C18H24N2O2.2C2HF3O2/c19-15(11-13-7-3-1-4-8-13)17(21)18(22)16(20)12-14-9-5-2-6-10-14;2*3-2(4,5)1(6)7/h1-10,15-18,21-22H,11-12,19-20H2;2*(H,6,7)/t15-,16-,17-,18-;;/m0../s1.
What are the key properties of (2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)?
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.45 g/mol, XLogP of 2.11, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 24799463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).