(2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid

C44H82N2O11 — CID 21309958

About (2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid

(2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid (PubChem CID 21309958) has the molecular formula C44H82N2O11 and a molecular weight of 815.14 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid
• PubChem CID: 21309958
• Molecular Formula: C44H82N2O11
• Molecular Weight: 815.14 g/mol
• Exact Mass: 814.59
• IUPAC Name: (2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid
• SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C44H82N2O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-34(29-27-25-23-21-19-17-15-13-11-9-7-5-2)41(52)46-36(42(53)45-35(43(54)55)30-31-37(47)48)32-56-44-40(51)39(50)38(49)33(3)57-44/h33-36,38-40,44,49-51H,4-32H2,1-3H3,(H,45,53)(H,46,52)(H,47,48)(H,54,55)/t33-,35+,36-,38+,39+,40-,44+/m0/s1
• InChIKey: DRAYKLFDVHBBAG-FLMWUZTGSA-N
• XLogP: 7.55
• TPSA: 211.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.14
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid?

The IUPAC name of (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) is (2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid?

The InChIKey is DRAYKLFDVHBBAG-FLMWUZTGSA-N. The full InChI is InChI=1S/C44H82N2O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-34(29-27-25-23-21-19-17-15-13-11-9-7-5-2)41(52)46-36(42(53)45-35(43(54)55)30-31-37(47)48)32-56-44-40(51)39(50)38(49)33(3)57-44/h33-36,38-40,44,49-51H,4-32H2,1-3H3,(H,45,53)(H,46,52)(H,47,48)(H,54,55)/t33-,35+,36-,38+,39+,40-,44+/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid?

(2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid has a molecular weight of 815.14 g/mol, XLogP of 7.55, 37 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 21309958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).