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

C26H52N6O13 — CID 75288498

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

3-amino-N-[5-amino-4-[6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (PubChem CID 75288498) has the molecular formula C26H52N6O13 and a molecular weight of 656.73 g/mol. Its IUPAC name is 3-amino-N-[5-amino-4-[6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: 3-amino-N-[5-amino-4-[6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• PubChem CID: 75288498
• Molecular Formula: C26H52N6O13
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.36
• IUPAC Name: 3-amino-N-[5-amino-4-[6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• SMILES: CNC1C(O)C(OC2C(NC(=O)C(O)CN)CC(N)C(OC3OC(CNCC(O)CCN)C(O)C(O)C3O)C2O)OCC1(C)O
• InChI: InChI=1S/C26H52N6O13/c1-26(41)9-42-24(19(39)22(26)30-2)45-21-12(32-23(40)13(34)6-28)5-11(29)20(18(21)38)44-25-17(37)16(36)15(35)14(43-25)8-31-7-10(33)3-4-27/h10-22,24-25,30-31,33-39,41H,3-9,27-29H2,1-2H3,(H,32,40)
• InChIKey: QUTUSABQZLKMOV-UHFFFAOYSA-N
• XLogP: -8.18
• TPSA: 329.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	-8.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[5-amino-4-[6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (CID 75288498) is 3-amino-N-[5-amino-4-[6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

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

The canonical SMILES for 3-amino-N-[5-amino-4-[6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is CNC1C(O)C(OC2C(NC(=O)C(O)CN)CC(N)C(OC3OC(CNCC(O)CCN)C(O)C(O)C3O)C2O)OCC1(C)O.

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

The InChIKey is QUTUSABQZLKMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N6O13/c1-26(41)9-42-24(19(39)22(26)30-2)45-21-12(32-23(40)13(34)6-28)5-11(29)20(18(21)38)44-25-17(37)16(36)15(35)14(43-25)8-31-7-10(33)3-4-27/h10-22,24-25,30-31,33-39,41H,3-9,27-29H2,1-2H3,(H,32,40).

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

3-amino-N-[5-amino-4-[6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide has a molecular weight of 656.73 g/mol, XLogP of -8.18, 14 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[5-amino-4-[6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is sourced from PubChem (CID 75288498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).