2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid

C36H68N4O12 — CID 70354995

About 2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid

2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid (PubChem CID 70354995) has the molecular formula C36H68N4O12 and a molecular weight of 748.96 g/mol. Its IUPAC name is 2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid
• PubChem CID: 70354995
• Molecular Formula: C36H68N4O12
• Molecular Weight: 748.96 g/mol
• Exact Mass: 748.48
• IUPAC Name: 2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](OC(C)CNCC(=O)O)[C@@H]1O.NC(=O)[C@H](N)CCC(=O)O
• InChI: InChI=1S/C31H58N2O9.C5H10N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(37)40-22-25-29(38)30(28(31(39)42-25)33-24(3)34)41-23(2)20-32-21-26(35)36;6-3(5(7)10)1-2-4(8)9/h23,25,28-32,38-39H,4-22H2,1-3H3,(H,33,34)(H,35,36);3H,1-2,6H2,(H2,7,10)(H,8,9)/t23?,25-,28-,29-,30-,31+;3-/m11/s1
• InChIKey: CLAWUXPSNXWWEQ-HKWXVQRFSA-N
• XLogP: 2.49
• TPSA: 270.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.96
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid?

The IUPAC name of 2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid (CID 70354995) is 2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid.

What is the SMILES notation for 2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid?

The canonical SMILES for 2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](OC(C)CNCC(=O)O)[C@@H]1O.NC(=O)[C@H](N)CCC(=O)O.

What is the InChIKey of 2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid?

The InChIKey is CLAWUXPSNXWWEQ-HKWXVQRFSA-N. The full InChI is InChI=1S/C31H58N2O9.C5H10N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(37)40-22-25-29(38)30(28(31(39)42-25)33-24(3)34)41-23(2)20-32-21-26(35)36;6-3(5(7)10)1-2-4(8)9/h23,25,28-32,38-39H,4-22H2,1-3H3,(H,33,34)(H,35,36);3H,1-2,6H2,(H2,7,10)(H,8,9)/t23?,25-,28-,29-,30-,31+;3-/m11/s1.

What are the key properties of 2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid?

2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid has a molecular weight of 748.96 g/mol, XLogP of 2.49, 29 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid is sourced from PubChem (CID 70354995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).