(2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid

C26H44F2N4O12 — CID 71044054

IUPAC(2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid
SMILESCCCCCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C26H44F2N4O12/c1-4-5-6-10-17(34)32-15(22(39)30-13(2)21(38)31-14(3)23(40)41)9-7-8-11-29-24(42)25(27,28)26(43)20(37)19(36)18(35)16(12-33)44-26/h13-16,18-20,33,35-37,43H,4-12H2,1-3H3,(H,29,42)(H,30,39)(H,31,38)(H,32,34)(H,40,41)/t13-,14-,15-,16+,18-,19-,20+,26+/m0/s1
InChIKeyMGSOZRATXKWVHY-YTNQYLLXSA-N
MW642.65 g/mol
LogP-2.77
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 71044054) has the molecular formula C26H44F2N4O12 and a molecular weight of 642.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID71044054
Molecular FormulaC26H44F2N4O12
Molecular Weight642.65 g/mol
Exact Mass642.29
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid
SMILESCCCCCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C26H44F2N4O12/c1-4-5-6-10-17(34)32-15(22(39)30-13(2)21(38)31-14(3)23(40)41)9-7-8-11-29-24(42)25(27,28)26(43)20(37)19(36)18(35)16(12-33)44-26/h13-16,18-20,33,35-37,43H,4-12H2,1-3H3,(H,29,42)(H,30,39)(H,31,38)(H,32,34)(H,40,41)/t13-,14-,15-,16+,18-,19-,20+,26+/m0/s1
InChIKeyMGSOZRATXKWVHY-YTNQYLLXSA-N
XLogP-2.77
TPSA264.08 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 5-2.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid
CID 58004511
(2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid
CID 58004524
(2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide
CID 158256630
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 44612560
(2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid
CID 70948604
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175877744
N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide
CID 101046151
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate
CID 45072086
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid
CID 126481426
(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid
CID 21119320

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid (CID 71044054) is (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid is CCCCCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is MGSOZRATXKWVHY-YTNQYLLXSA-N. The full InChI is InChI=1S/C26H44F2N4O12/c1-4-5-6-10-17(34)32-15(22(39)30-13(2)21(38)31-14(3)23(40)41)9-7-8-11-29-24(42)25(27,28)26(43)20(37)19(36)18(35)16(12-33)44-26/h13-16,18-20,33,35-37,43H,4-12H2,1-3H3,(H,29,42)(H,30,39)(H,31,38)(H,32,34)(H,40,41)/t13-,14-,15-,16+,18-,19-,20+,26+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 642.65 g/mol, XLogP of -2.77, 18 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-2-(hexanoylamino)hexanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 71044054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).