methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate

C17H38N6O7 — CID 88953763

About methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate

methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 88953763) has the molecular formula C17H38N6O7 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
• PubChem CID: 88953763
• Molecular Formula: C17H38N6O7
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.28
• IUPAC Name: methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
• SMILES: COC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCCNCCNCCNCCNCCN
• InChI: InChI=1S/C17H38N6O7/c1-30-17(29)15(27)13(25)12(24)14(26)16(28)23-11-10-22-9-8-21-7-6-20-5-4-19-3-2-18/h12-15,19-22,24-27H,2-11,18H2,1H3,(H,23,28)/t12-,13-,14+,15-/m0/s1
• InChIKey: YXPGCLQGIVSKFQ-XQLPTFJDSA-N
• XLogP: -5.96
• TPSA: 210.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	-5.96
H-Bond Donors ≤ 5	10
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 methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate?

The IUPAC name of methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 88953763) is methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate.

What is the SMILES notation for methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate?

The canonical SMILES for methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate is COC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCCNCCNCCNCCNCCN.

What is the InChIKey of methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate?

The InChIKey is YXPGCLQGIVSKFQ-XQLPTFJDSA-N. The full InChI is InChI=1S/C17H38N6O7/c1-30-17(29)15(27)13(25)12(24)14(26)16(28)23-11-10-22-9-8-21-7-6-20-5-4-19-3-2-18/h12-15,19-22,24-27H,2-11,18H2,1H3,(H,23,28)/t12-,13-,14+,15-/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate?

methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 438.53 g/mol, XLogP of -5.96, 19 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 88953763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).