N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]oxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

C26H51N5O11 — CID 123587723

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

N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]oxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 123587723) has the molecular formula C26H51N5O11 and a molecular weight of 609.72 g/mol. Its IUPAC name is N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]oxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]oxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 123587723
• Molecular Formula: C26H51N5O11
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.36
• IUPAC Name: N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]oxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: CCC(O)C(=O)NC1CC(N)C(OC2OC(CNCC(O)CO)CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O
• InChI: InChI=1S/C26H51N5O11/c1-4-17(34)23(37)31-16-7-15(28)20(41-24-14(27)6-5-13(40-24)9-30-8-12(33)10-32)18(35)21(16)42-25-19(36)22(29-3)26(2,38)11-39-25/h12-22,24-25,29-30,32-36,38H,4-11,27-28H2,1-3H3,(H,31,37)
• InChIKey: WJTNDHUKFJAZTA-UHFFFAOYSA-N
• XLogP: -5.06
• TPSA: 263.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	-5.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]oxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 123587723) is N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]oxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

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

The canonical SMILES for N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]oxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is CCC(O)C(=O)NC1CC(N)C(OC2OC(CNCC(O)CO)CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O.

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

The InChIKey is WJTNDHUKFJAZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N5O11/c1-4-17(34)23(37)31-16-7-15(28)20(41-24-14(27)6-5-13(40-24)9-30-8-12(33)10-32)18(35)21(16)42-25-19(36)22(29-3)26(2,38)11-39-25/h12-22,24-25,29-30,32-36,38H,4-11,27-28H2,1-3H3,(H,31,37).

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

N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]oxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 609.72 g/mol, XLogP of -5.06, 13 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]oxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 123587723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).