2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid

C28H47N5O17 — CID 118668924

About 2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid

2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid (PubChem CID 118668924) has the molecular formula C28H47N5O17 and a molecular weight of 725.70 g/mol. Its IUPAC name is 2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid
• PubChem CID: 118668924
• Molecular Formula: C28H47N5O17
• Molecular Weight: 725.70 g/mol
• Exact Mass: 725.30
• IUPAC Name: 2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid
• SMILES: CC(=O)NC1C(OCC(=O)NCCCC[C@H](NC(=O)COC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCC(=O)O)OC(CO)C(O)C1O
• InChI: InChI=1S/C28H47N5O17/c1-12(36)31-20-24(44)22(42)15(8-34)49-27(20)47-10-17(38)29-6-4-3-5-14(26(46)30-7-19(40)41)33-18(39)11-48-28-21(32-13(2)37)25(45)23(43)16(9-35)50-28/h14-16,20-25,27-28,34-35,42-45H,3-11H2,1-2H3,(H,29,38)(H,30,46)(H,31,36)(H,32,37)(H,33,39)(H,40,41)/t14-,15?,16?,20?,21?,22?,23?,24?,25?,27?,28?/m0/s1
• InChIKey: UJOINHBJEMWTPU-JUKBPQJLSA-N
• XLogP: -7.12
• TPSA: 341.10 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.70
LogP ≤ 5	-7.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid (CID 118668924) is 2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid is CC(=O)NC1C(OCC(=O)NCCCC[C@H](NC(=O)COC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCC(=O)O)OC(CO)C(O)C1O.

What is the InChIKey of 2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid?

The InChIKey is UJOINHBJEMWTPU-JUKBPQJLSA-N. The full InChI is InChI=1S/C28H47N5O17/c1-12(36)31-20-24(44)22(42)15(8-34)49-27(20)47-10-17(38)29-6-4-3-5-14(26(46)30-7-19(40)41)33-18(39)11-48-28-21(32-13(2)37)25(45)23(43)16(9-35)50-28/h14-16,20-25,27-28,34-35,42-45H,3-11H2,1-2H3,(H,29,38)(H,30,46)(H,31,36)(H,32,37)(H,33,39)(H,40,41)/t14-,15?,16?,20?,21?,22?,23?,24?,25?,27?,28?/m0/s1.

What are the key properties of 2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid?

2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 725.70 g/mol, XLogP of -7.12, 19 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 118668924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).