N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide

C23H46N6O5 — CID 90823038

IUPACN-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide
SMILESCNCCC(O)C(=O)NC1CC(N)C(OC2OC(CNCC3CC(N)C3)CCC2N)C(C)C1O
InChIInChI=1S/C23H46N6O5/c1-12-20(31)18(29-22(32)19(30)5-6-27-2)9-17(26)21(12)34-23-16(25)4-3-15(33-23)11-28-10-13-7-14(24)8-13/h12-21,23,27-28,30-31H,3-11,24-26H2,1-2H3,(H,29,32)
InChIKeyHWHPYGTZMLJMKU-UHFFFAOYSA-N
MW486.66 g/mol
LogP-2.29
Rot. Bonds11

About N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide

N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide (PubChem CID 90823038) has the molecular formula C23H46N6O5 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide
PubChem CID90823038
Molecular FormulaC23H46N6O5
Molecular Weight486.66 g/mol
Exact Mass486.35
IUPAC NameN-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide
SMILESCNCCC(O)C(=O)NC1CC(N)C(OC2OC(CNCC3CC(N)C3)CCC2N)C(C)C1O
InChIInChI=1S/C23H46N6O5/c1-12-20(31)18(29-22(32)19(30)5-6-27-2)9-17(26)21(12)34-23-16(25)4-3-15(33-23)11-28-10-13-7-14(24)8-13/h12-21,23,27-28,30-31H,3-11,24-26H2,1-2H3,(H,29,32)
InChIKeyHWHPYGTZMLJMKU-UHFFFAOYSA-N
XLogP-2.29
TPSA190.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 5-2.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide?
The IUPAC name of N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide (CID 90823038) is N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide.
What is the SMILES notation for N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide?
The canonical SMILES for N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide is CNCCC(O)C(=O)NC1CC(N)C(OC2OC(CNCC3CC(N)C3)CCC2N)C(C)C1O.
What is the InChIKey of N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide?
The InChIKey is HWHPYGTZMLJMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N6O5/c1-12-20(31)18(29-22(32)19(30)5-6-27-2)9-17(26)21(12)34-23-16(25)4-3-15(33-23)11-28-10-13-7-14(24)8-13/h12-21,23,27-28,30-31H,3-11,24-26H2,1-2H3,(H,29,32).
What are the key properties of N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide?
N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide has a molecular weight of 486.66 g/mol, XLogP of -2.29, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxy-3-methylcyclohexyl]-2-hydroxy-4-(methylamino)butanamide is sourced from PubChem (CID 90823038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).