(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid

C44H83N3O11 — CID 11803600

IUPAC(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIInChI=1S/C44H83N3O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33(27-25-23-21-19-17-15-13-11-9-7-5-2)41(54)47-35(43(56)46-34(42(55)45-3)29-30-37(49)50)32-57-44-40(53)39(52)38(51)36(31-48)58-44/h33-36,38-40,44,48,51-53H,4-32H2,1-3H3,(H,45,55)(H,46,56)(H,47,54)(H,49,50)/t33?,34-,35-,36-,38-,39+,40+,44+/m1/s1
InChIKeyJTVFNWCKGZNTEH-MTZQMLCYSA-N
MW830.16 g/mol
LogP5.79
Rot. Bonds37

About (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid

(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid (PubChem CID 11803600) has the molecular formula C44H83N3O11 and a molecular weight of 830.16 g/mol. Its IUPAC name is (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid
PubChem CID11803600
Molecular FormulaC44H83N3O11
Molecular Weight830.16 g/mol
Exact Mass829.60
IUPAC Name(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIInChI=1S/C44H83N3O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33(27-25-23-21-19-17-15-13-11-9-7-5-2)41(54)47-35(43(56)46-34(42(55)45-3)29-30-37(49)50)32-57-44-40(53)39(52)38(51)36(31-48)58-44/h33-36,38-40,44,48,51-53H,4-32H2,1-3H3,(H,45,55)(H,46,56)(H,47,54)(H,49,50)/t33?,34-,35-,36-,38-,39+,40+,44+/m1/s1
InChIKeyJTVFNWCKGZNTEH-MTZQMLCYSA-N
XLogP5.79
TPSA223.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.16
LogP ≤ 55.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic 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

(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid
CID 10700664
(2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid
CID 21309958
5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid
CID 21309950
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 90664187
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 101334752
N-[(2S)-1-(hexylamino)-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]octadecanamide
CID 10461492
6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 139777881
3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid
CID 163744239
N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide
CID 148931588
N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 141084718
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 170429915
(2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid
CID 102597952

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid?
The IUPAC name of (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid (CID 11803600) is (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid.
What is the SMILES notation for (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid?
The canonical SMILES for (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC.
What is the InChIKey of (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid?
The InChIKey is JTVFNWCKGZNTEH-MTZQMLCYSA-N. The full InChI is InChI=1S/C44H83N3O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33(27-25-23-21-19-17-15-13-11-9-7-5-2)41(54)47-35(43(56)46-34(42(55)45-3)29-30-37(49)50)32-57-44-40(53)39(52)38(51)36(31-48)58-44/h33-36,38-40,44,48,51-53H,4-32H2,1-3H3,(H,45,55)(H,46,56)(H,47,54)(H,49,50)/t33?,34-,35-,36-,38-,39+,40+,44+/m1/s1.
What are the key properties of (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid?
(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid has a molecular weight of 830.16 g/mol, XLogP of 5.79, 37 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid is sourced from PubChem (CID 11803600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).