6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid

C28H50N4O17 — CID 135338046

About 6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid

6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid (PubChem CID 135338046) has the molecular formula C28H50N4O17 and a molecular weight of 714.72 g/mol. Its IUPAC name is 6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 135338046
• Molecular Formula: C28H50N4O17
• Molecular Weight: 714.72 g/mol
• Exact Mass: 714.32
• IUPAC Name: 6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid
• SMILES: O=C(O)CCCCCNC(=O)CN(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C28H50N4O17/c33-13-15-21(40)23(42)25(44)27(48-15)46-8-6-30-18(36)11-32(10-17(35)29-5-3-1-2-4-20(38)39)12-19(37)31-7-9-47-28-26(45)24(43)22(41)16(14-34)49-28/h15-16,21-28,33-34,40-45H,1-14H2,(H,29,35)(H,30,36)(H,31,37)(H,38,39)/t15-,16-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1
• InChIKey: LZRGEUACCQLZET-VCCZMRIQSA-N
• XLogP: -7.09
• TPSA: 326.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.72
LogP ≤ 5	-7.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid (CID 135338046) is 6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for 6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CN(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is LZRGEUACCQLZET-VCCZMRIQSA-N. The full InChI is InChI=1S/C28H50N4O17/c33-13-15-21(40)23(42)25(44)27(48-15)46-8-6-30-18(36)11-32(10-17(35)29-5-3-1-2-4-20(38)39)12-19(37)31-7-9-47-28-26(45)24(43)22(41)16(14-34)49-28/h15-16,21-28,33-34,40-45H,1-14H2,(H,29,35)(H,30,36)(H,31,37)(H,38,39)/t15-,16-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1.

What are the key properties of 6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid?

6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 714.72 g/mol, XLogP of -7.09, 22 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 135338046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).