(2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide

C17H33N3O10 — CID 177154512

About (2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide

(2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide (PubChem CID 177154512) has the molecular formula C17H33N3O10 and a molecular weight of 439.46 g/mol. Its IUPAC name is (2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide
• PubChem CID: 177154512
• Molecular Formula: C17H33N3O10
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.22
• IUPAC Name: (2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide
• SMILES: C=C(O)[C@H]1O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C(=O)NCCNCCN)[C@H](O)CO)[C@H](O)C[C@H]1O
• InChI: InChI=1S/C17H33N3O10/c1-8(22)14-9(23)6-10(24)17(29-14)30-15(11(25)7-21)12(26)13(27)16(28)20-5-4-19-3-2-18/h9-15,17,19,21-27H,1-7,18H2,(H,20,28)/t9-,10-,11-,12-,13-,14-,15-,17+/m1/s1
• InChIKey: NEBRVQGOUIZQIL-QNYDAKCSSA-N
• XLogP: -4.98
• TPSA: 227.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	-4.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide?

The IUPAC name of (2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide (CID 177154512) is (2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide.

What is the SMILES notation for (2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide?

The canonical SMILES for (2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide is C=C(O)[C@H]1O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C(=O)NCCNCCN)[C@H](O)CO)[C@H](O)C[C@H]1O.

What is the InChIKey of (2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide?

The InChIKey is NEBRVQGOUIZQIL-QNYDAKCSSA-N. The full InChI is InChI=1S/C17H33N3O10/c1-8(22)14-9(23)6-10(24)17(29-14)30-15(11(25)7-21)12(26)13(27)16(28)20-5-4-19-3-2-18/h9-15,17,19,21-27H,1-7,18H2,(H,20,28)/t9-,10-,11-,12-,13-,14-,15-,17+/m1/s1.

What are the key properties of (2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide?

(2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide has a molecular weight of 439.46 g/mol, XLogP of -4.98, 13 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide is sourced from PubChem (CID 177154512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).