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

C27H53N7O9 — CID 90743607

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

4-amino-N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 90743607) has the molecular formula C27H53N7O9 and a molecular weight of 619.76 g/mol. Its IUPAC name is 4-amino-N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 90743607
• Molecular Formula: C27H53N7O9
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.39
• IUPAC Name: 4-amino-N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCCC(O)C(=O)NC1CC(N)C(C2OC(CNCC3CC(N)C3)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O
• InChI: InChI=1S/C27H53N7O9/c28-4-3-17(36)26(40)34-16-7-15(31)19(22(38)25(16)43-27-23(39)20(32)21(37)18(10-35)42-27)24-14(30)2-1-13(41-24)9-33-8-11-5-12(29)6-11/h11-25,27,33,35-39H,1-10,28-32H2,(H,34,40)
• InChIKey: YOFVWNZWRWBALG-UHFFFAOYSA-N
• XLogP: -5.76
• TPSA: 300.07 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	-5.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 90743607) is 4-amino-N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

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

The canonical SMILES for 4-amino-N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is NCCC(O)C(=O)NC1CC(N)C(C2OC(CNCC3CC(N)C3)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O.

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

The InChIKey is YOFVWNZWRWBALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N7O9/c28-4-3-17(36)26(40)34-16-7-15(31)19(22(38)25(16)43-27-23(39)20(32)21(37)18(10-35)42-27)24-14(30)2-1-13(41-24)9-33-8-11-5-12(29)6-11/h11-25,27,33,35-39H,1-10,28-32H2,(H,34,40).

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

4-amino-N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 619.76 g/mol, XLogP of -5.76, 12 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 90743607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).