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

C17H30N2O5 — CID 100663039

IUPAC2-[(2S,3aR,5R,6R,6aR)-5-[(cyclopentylamino)methyl]-6-hydroxy-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](CNC3CCCC3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C17H30N2O5/c1-22-7-6-18-15(20)9-12-8-13-17(23-12)16(21)14(24-13)10-19-11-4-2-3-5-11/h11-14,16-17,19,21H,2-10H2,1H3,(H,18,20)/t12-,13+,14+,16+,17-/m0/s1
InChIKeyPGQMBEWBSHULNM-SZVRAQGESA-N
MW342.44 g/mol
LogP-0.04
Rot. Bonds8

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

2-[(2S,3aR,5R,6R,6aR)-5-[(cyclopentylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 100663039) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-5-[(cyclopentylamino)methyl]-6-hydroxy-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)-5-[(cyclopentylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID100663039
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name2-[(2S,3aR,5R,6R,6aR)-5-[(cyclopentylamino)methyl]-6-hydroxy-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](CNC3CCCC3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C17H30N2O5/c1-22-7-6-18-15(20)9-12-8-13-17(23-12)16(21)14(24-13)10-19-11-4-2-3-5-11/h11-14,16-17,19,21H,2-10H2,1H3,(H,18,20)/t12-,13+,14+,16+,17-/m0/s1
InChIKeyPGQMBEWBSHULNM-SZVRAQGESA-N
XLogP-0.04
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 5-0.04
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)-5-[(cyclopentylamino)methyl]-6-hydroxy-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)-5-[(cyclopentylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide (CID 100663039) is 2-[(2S,3aR,5R,6R,6aR)-5-[(cyclopentylamino)methyl]-6-hydroxy-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)-5-[(cyclopentylamino)methyl]-6-hydroxy-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)-5-[(cyclopentylamino)methyl]-6-hydroxy-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](CNC3CCCC3)[C@@H](O)[C@H]2O1.
What is the InChIKey of 2-[(2S,3aR,5R,6R,6aR)-5-[(cyclopentylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is PGQMBEWBSHULNM-SZVRAQGESA-N. The full InChI is InChI=1S/C17H30N2O5/c1-22-7-6-18-15(20)9-12-8-13-17(23-12)16(21)14(24-13)10-19-11-4-2-3-5-11/h11-14,16-17,19,21H,2-10H2,1H3,(H,18,20)/t12-,13+,14+,16+,17-/m0/s1.
What are the key properties of 2-[(2S,3aR,5R,6R,6aR)-5-[(cyclopentylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S,3aR,5R,6R,6aR)-5-[(cyclopentylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 342.44 g/mol, XLogP of -0.04, 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)-5-[(cyclopentylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 100663039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).