4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine

C25H51N5O7 — CID 142562735

About 4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine

4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine (PubChem CID 142562735) has the molecular formula C25H51N5O7 and a molecular weight of 533.71 g/mol. Its IUPAC name is 4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine.

Molecular Properties

• Compound Name: 4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine
• PubChem CID: 142562735
• Molecular Formula: C25H51N5O7
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.38
• IUPAC Name: 4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine
• SMILES: CC1COC(OC2CCCC(OC3OC(CNCCO)=CCC3N)C2)C(O)C1.CN.NCCCC(N)=O
• InChI: InChI=1S/C20H36N2O6.C4H10N2O.CH5N/c1-13-9-18(24)20(25-12-13)27-15-4-2-3-14(10-15)26-19-17(21)6-5-16(28-19)11-22-7-8-23;5-3-1-2-4(6)7;1-2/h5,13-15,17-20,22-24H,2-4,6-12,21H2,1H3;1-3,5H2,(H2,6,7);2H2,1H3
• InChIKey: ANTRUGKPTKPDMV-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 210.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine?

The IUPAC name of 4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine (CID 142562735) is 4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine.

What is the SMILES notation for 4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine?

The canonical SMILES for 4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine is CC1COC(OC2CCCC(OC3OC(CNCCO)=CCC3N)C2)C(O)C1.CN.NCCCC(N)=O.

What is the InChIKey of 4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine?

The InChIKey is ANTRUGKPTKPDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O6.C4H10N2O.CH5N/c1-13-9-18(24)20(25-12-13)27-15-4-2-3-14(10-15)26-19-17(21)6-5-16(28-19)11-22-7-8-23;5-3-1-2-4(6)7;1-2/h5,13-15,17-20,22-24H,2-4,6-12,21H2,1H3;1-3,5H2,(H2,6,7);2H2,1H3.

What are the key properties of 4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine?

4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine has a molecular weight of 533.71 g/mol, XLogP of -0.60, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobutanamide;2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol;methanamine is sourced from PubChem (CID 142562735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).