4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

C22H44N6O10 — CID 2226

About 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 2226) has the molecular formula C22H44N6O10 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 2226
• Molecular Formula: C22H44N6O10
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.31
• IUPAC Name: 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O
• InChI: InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)
• InChIKey: MKKYBZZTJQGVCD-UHFFFAOYSA-N
• XLogP: -6.40
• TPSA: 297.27 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	552.63
LogP ≤ 5	-6.40
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 2226) is 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O.

What is the InChIKey of 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is MKKYBZZTJQGVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34).

What are the key properties of 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 552.63 g/mol, XLogP of -6.40, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 2226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).