(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide

C22H46N8O8 — CID 57370314

About (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide (PubChem CID 57370314) has the molecular formula C22H46N8O8 and a molecular weight of 550.66 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 57370314
• Molecular Formula: C22H46N8O8
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.34
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](N)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1N
• InChI: InChI=1S/C22H46N8O8/c23-4-3-12(32)20(34)30-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)16(29)19(11)38-22-15(28)14(27)17(33)13(7-31)36-22/h8-19,21-22,31-33H,1-7,23-29H2,(H,30,34)/t8-,9+,10-,11+,12-,13+,14+,15+,16-,17+,18+,19+,21+,22+/m0/s1
• InChIKey: PAKWQYUBENHHPC-LTJQTVGFSA-N
• XLogP: -6.47
• TPSA: 308.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	-6.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide (CID 57370314) is (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide is NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](N)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1N.

What is the InChIKey of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is PAKWQYUBENHHPC-LTJQTVGFSA-N. The full InChI is InChI=1S/C22H46N8O8/c23-4-3-12(32)20(34)30-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)16(29)19(11)38-22-15(28)14(27)17(33)13(7-31)36-22/h8-19,21-22,31-33H,1-7,23-29H2,(H,30,34)/t8-,9+,10-,11+,12-,13+,14+,15+,16-,17+,18+,19+,21+,22+/m0/s1.

What are the key properties of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 550.66 g/mol, XLogP of -6.47, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-3,5-diamino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 57370314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).