2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide

C15H28N2O5 — CID 100662814

IUPAC2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(C)C)[C@@H](O)[C@H]2O1
InChIInChI=1S/C15H28N2O5/c1-9(2)17-8-12-14(19)15-11(22-12)6-10(21-15)7-13(18)16-4-5-20-3/h9-12,14-15,17,19H,4-8H2,1-3H3,(H,16,18)/t10-,11+,12+,14+,15-/m0/s1
InChIKeyXCRWJUTWCPRWQG-PRSHDEELSA-N
MW316.40 g/mol
LogP-0.58
Rot. Bonds8

About 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 100662814) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID100662814
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(C)C)[C@@H](O)[C@H]2O1
InChIInChI=1S/C15H28N2O5/c1-9(2)17-8-12-14(19)15-11(22-12)6-10(21-15)7-13(18)16-4-5-20-3/h9-12,14-15,17,19H,4-8H2,1-3H3,(H,16,18)/t10-,11+,12+,14+,15-/m0/s1
InChIKeyXCRWJUTWCPRWQG-PRSHDEELSA-N
XLogP-0.58
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide (CID 100662814) is 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(C)C)[C@@H](O)[C@H]2O1.
What is the InChIKey of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is XCRWJUTWCPRWQG-PRSHDEELSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-9(2)17-8-12-14(19)15-11(22-12)6-10(21-15)7-13(18)16-4-5-20-3/h9-12,14-15,17,19H,4-8H2,1-3H3,(H,16,18)/t10-,11+,12+,14+,15-/m0/s1.
What are the key properties of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 316.40 g/mol, XLogP of -0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 100662814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).