3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide

C26H51N7O9 — CID 90747128

About 3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide

3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (PubChem CID 90747128) has the molecular formula C26H51N7O9 and a molecular weight of 605.73 g/mol. Its IUPAC name is 3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: 3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• PubChem CID: 90747128
• Molecular Formula: C26H51N7O9
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.37
• IUPAC Name: 3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• SMILES: NCC1CCC(NCC2CC(N)C2)C(C2C(N)CC(NC(=O)C(O)CN)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1
• InChI: InChI=1S/C26H51N7O9/c27-6-12-1-2-14(32-8-10-3-11(29)4-10)23(40-12)18-13(30)5-15(33-25(39)16(35)7-28)24(21(18)37)42-26-22(38)19(31)20(36)17(9-34)41-26/h10-24,26,32,34-38H,1-9,27-31H2,(H,33,39)
• InChIKey: YUZMVILOZZGPKO-UHFFFAOYSA-N
• XLogP: -6.15
• TPSA: 300.07 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	-6.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (CID 90747128) is 3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

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

The canonical SMILES for 3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is NCC1CCC(NCC2CC(N)C2)C(C2C(N)CC(NC(=O)C(O)CN)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1.

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

The InChIKey is YUZMVILOZZGPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N7O9/c27-6-12-1-2-14(32-8-10-3-11(29)4-10)23(40-12)18-13(30)5-15(33-25(39)16(35)7-28)24(21(18)37)42-26-22(38)19(31)20(36)17(9-34)41-26/h10-24,26,32,34-38H,1-9,27-31H2,(H,33,39).

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

3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide has a molecular weight of 605.73 g/mol, XLogP of -6.15, 11 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is sourced from PubChem (CID 90747128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).