4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

C24H43F2N5O9 — CID 91345844

IUPAC4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
SMILESCC1(O)COC(OC2C(NC(=O)C(O)C(F)(F)CN)CC(N)C(C3OC(CNCCO)=CCC3N)C2O)C(O)C1
InChIInChI=1S/C24H43F2N5O9/c1-23(37)7-15(33)22(38-10-23)40-19-14(31-21(36)20(35)24(25,26)9-27)6-13(29)16(17(19)34)18-12(28)3-2-11(39-18)8-30-4-5-32/h2,12-20,22,30,32-35,37H,3-10,27-29H2,1H3,(H,31,36)
InChIKeyMSTHCGLHLZZSPN-UHFFFAOYSA-N
MW583.63 g/mol
LogP-4.04
Rot. Bonds11

About 4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (PubChem CID 91345844) has the molecular formula C24H43F2N5O9 and a molecular weight of 583.63 g/mol. Its IUPAC name is 4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.

Molecular Properties

Compound Name4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
PubChem CID91345844
Molecular FormulaC24H43F2N5O9
Molecular Weight583.63 g/mol
Exact Mass583.30
IUPAC Name4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
SMILESCC1(O)COC(OC2C(NC(=O)C(O)C(F)(F)CN)CC(N)C(C3OC(CNCCO)=CCC3N)C2O)C(O)C1
InChIInChI=1S/C24H43F2N5O9/c1-23(37)7-15(33)22(38-10-23)40-19-14(31-21(36)20(35)24(25,26)9-27)6-13(29)16(17(19)34)18-12(28)3-2-11(39-18)8-30-4-5-32/h2,12-20,22,30,32-35,37H,3-10,27-29H2,1H3,(H,31,36)
InChIKeyMSTHCGLHLZZSPN-UHFFFAOYSA-N
XLogP-4.04
TPSA248.03 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 5-4.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?
The IUPAC name of 4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (CID 91345844) is 4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.
What is the SMILES notation for 4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?
The canonical SMILES for 4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is CC1(O)COC(OC2C(NC(=O)C(O)C(F)(F)CN)CC(N)C(C3OC(CNCCO)=CCC3N)C2O)C(O)C1.
What is the InChIKey of 4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?
The InChIKey is MSTHCGLHLZZSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43F2N5O9/c1-23(37)7-15(33)22(38-10-23)40-19-14(31-21(36)20(35)24(25,26)9-27)6-13(29)16(17(19)34)18-12(28)3-2-11(39-18)8-30-4-5-32/h2,12-20,22,30,32-35,37H,3-10,27-29H2,1H3,(H,31,36).
What are the key properties of 4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?
4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide has a molecular weight of 583.63 g/mol, XLogP of -4.04, 11 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-amino-4-[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is sourced from PubChem (CID 91345844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).