6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide

C34H62N6O17 — CID 70864925

About 6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide

6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide (PubChem CID 70864925) has the molecular formula C34H62N6O17 and a molecular weight of 826.89 g/mol. Its IUPAC name is 6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide.

Molecular Properties

• Compound Name: 6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide
• PubChem CID: 70864925
• Molecular Formula: C34H62N6O17
• Molecular Weight: 826.89 g/mol
• Exact Mass: 826.42
• IUPAC Name: 6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide
• SMILES: NCC(=O)N(CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C34H62N6O17/c35-15-26(47)40(16-24(45)36-9-5-1-3-7-22(43)38-11-13-54-33-31(52)29(50)27(48)20(18-41)56-33)17-25(46)37-10-6-2-4-8-23(44)39-12-14-55-34-32(53)30(51)28(49)21(19-42)57-34/h20-21,27-34,41-42,48-53H,1-19,35H2,(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t20-,21-,27-,28-,29+,30+,31+,32+,33+,34+/m1/s1
• InChIKey: NFDWAJHPACKGRA-FNVDZCQCSA-N
• XLogP: -7.01
• TPSA: 361.49 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.89
LogP ≤ 5	-7.01
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?

The IUPAC name of 6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide (CID 70864925) is 6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide.

What is the SMILES notation for 6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?

The canonical SMILES for 6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide is NCC(=O)N(CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?

The InChIKey is NFDWAJHPACKGRA-FNVDZCQCSA-N. The full InChI is InChI=1S/C34H62N6O17/c35-15-26(47)40(16-24(45)36-9-5-1-3-7-22(43)38-11-13-54-33-31(52)29(50)27(48)20(18-41)56-33)17-25(46)37-10-6-2-4-8-23(44)39-12-14-55-34-32(53)30(51)28(49)21(19-42)57-34/h20-21,27-34,41-42,48-53H,1-19,35H2,(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t20-,21-,27-,28-,29+,30+,31+,32+,33+,34+/m1/s1.

What are the key properties of 6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?

6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide has a molecular weight of 826.89 g/mol, XLogP of -7.01, 27 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide is sourced from PubChem (CID 70864925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).