4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

C27H52N6O10 — CID 138569487

About 4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 138569487) has the molecular formula C27H52N6O10 and a molecular weight of 620.75 g/mol. Its IUPAC name is 4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 138569487
• Molecular Formula: C27H52N6O10
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.37
• IUPAC Name: 4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: CNC1C(O)C(OC2C(NC(=O)C(O)CCN)CC(N)C(OC3O[C@H]4C(CNCCO)CC4CC3N)C2O)OCC1(C)O
• InChI: InChI=1S/C27H52N6O10/c1-27(39)11-40-26(19(37)23(27)31-2)43-22-16(33-24(38)17(35)3-4-28)9-14(29)21(18(22)36)42-25-15(30)8-12-7-13(20(12)41-25)10-32-5-6-34/h12-23,25-26,31-32,34-37,39H,3-11,28-30H2,1-2H3,(H,33,38)/t12?,13?,14?,15?,16?,17?,18?,19?,20-,21?,22?,23?,25?,26?,27?/m1/s1
• InChIKey: OHQMXVGCIZTMPM-ZIMSEUFUSA-N
• XLogP: -5.24
• TPSA: 269.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	-5.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of 4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 138569487) is 4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for 4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for 4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is CNC1C(O)C(OC2C(NC(=O)C(O)CCN)CC(N)C(OC3O[C@H]4C(CNCCO)CC4CC3N)C2O)OCC1(C)O.

What is the InChIKey of 4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is OHQMXVGCIZTMPM-ZIMSEUFUSA-N. The full InChI is InChI=1S/C27H52N6O10/c1-27(39)11-40-26(19(37)23(27)31-2)43-22-16(33-24(38)17(35)3-4-28)9-14(29)21(18(22)36)42-25-15(30)8-12-7-13(20(12)41-25)10-32-5-6-34/h12-23,25-26,31-32,34-37,39H,3-11,28-30H2,1-2H3,(H,33,38)/t12?,13?,14?,15?,16?,17?,18?,19?,20-,21?,22?,23?,25?,26?,27?/m1/s1.

What are the key properties of 4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

4-amino-N-[5-amino-4-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 620.75 g/mol, XLogP of -5.24, 13 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-[[(1R)-4-amino-8-[(2-hydroxyethylamino)methyl]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 138569487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).