3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide

C24H48N6O11 — CID 123457113

About 3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide

3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (PubChem CID 123457113) has the molecular formula C24H48N6O11 and a molecular weight of 596.68 g/mol. Its IUPAC name is 3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: 3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• PubChem CID: 123457113
• Molecular Formula: C24H48N6O11
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.34
• IUPAC Name: 3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• SMILES: NCC(O)C(=O)NC1CC(N)C(OC2OC(CNCCO)CCC2N)C(O)C1OC1OC(CO)(CO)CC(N)C1O
• InChI: InChI=1S/C24H48N6O11/c25-7-16(34)21(37)30-15-5-13(27)19(39-22-12(26)2-1-11(38-22)8-29-3-4-31)18(36)20(15)40-23-17(35)14(28)6-24(9-32,10-33)41-23/h11-20,22-23,29,31-36H,1-10,25-28H2,(H,30,37)
• InChIKey: TUXHHFMBJOZSEP-UHFFFAOYSA-N
• XLogP: -6.77
• TPSA: 303.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	-6.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?

The IUPAC name of 3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (CID 123457113) is 3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

What is the SMILES notation for 3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?

The canonical SMILES for 3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is NCC(O)C(=O)NC1CC(N)C(OC2OC(CNCCO)CCC2N)C(O)C1OC1OC(CO)(CO)CC(N)C1O.

What is the InChIKey of 3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?

The InChIKey is TUXHHFMBJOZSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N6O11/c25-7-16(34)21(37)30-15-5-13(27)19(39-22-12(26)2-1-11(38-22)8-29-3-4-31)18(36)20(15)40-23-17(35)14(28)6-24(9-32,10-33)41-23/h11-20,22-23,29,31-36H,1-10,25-28H2,(H,30,37).

What are the key properties of 3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?

3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide has a molecular weight of 596.68 g/mol, XLogP of -6.77, 13 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[5-amino-2-[4-amino-3-hydroxy-6,6-bis(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is sourced from PubChem (CID 123457113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).