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

C23H46N8O10 — CID 90820774

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

4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 90820774) has the molecular formula C23H46N8O10 and a molecular weight of 594.67 g/mol. Its IUPAC name is 4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 90820774
• Molecular Formula: C23H46N8O10
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.33
• IUPAC Name: 4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCCC(O)C(=O)NC1CC(N)C(C2OC(CN)C(O)CC2N=C(N)N)C(O)C1OC1OC(CO)C(O)C(N)C1O
• InChI: InChI=1S/C23H46N8O10/c24-2-1-10(33)21(38)30-8-3-7(26)14(19-9(31-23(28)29)4-11(34)12(5-25)39-19)17(36)20(8)41-22-18(37)15(27)16(35)13(6-32)40-22/h7-20,22,32-37H,1-6,24-27H2,(H,30,38)(H4,28,29,31)
• InChIKey: CPJYUZJEBBEVEI-UHFFFAOYSA-N
• XLogP: -7.84
• TPSA: 346.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	-7.84
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 90820774) is 4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

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

The canonical SMILES for 4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-2-hydroxybutanamide is NCCC(O)C(=O)NC1CC(N)C(C2OC(CN)C(O)CC2N=C(N)N)C(O)C1OC1OC(CO)C(O)C(N)C1O.

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

The InChIKey is CPJYUZJEBBEVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N8O10/c24-2-1-10(33)21(38)30-8-3-7(26)14(19-9(31-23(28)29)4-11(34)12(5-25)39-19)17(36)20(8)41-22-18(37)15(27)16(35)13(6-32)40-22/h7-20,22,32-37H,1-6,24-27H2,(H,30,38)(H4,28,29,31).

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

4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 594.67 g/mol, XLogP of -7.84, 10 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 90820774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).