2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide

C14H22N4O4 — CID 100664375

About 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide

2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 100664375) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
• PubChem CID: 100664375
• Molecular Formula: C14H22N4O4
• Molecular Weight: 310.35 g/mol
• Exact Mass: 310.16
• IUPAC Name: 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
• SMILES: Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CN)[C@@H](O)[C@H]2O1
• InChI: InChI=1S/C14H22N4O4/c1-18-3-2-16-11(18)7-17-12(19)5-8-4-9-14(21-8)13(20)10(6-15)22-9/h2-3,8-10,13-14,20H,4-7,15H2,1H3,(H,17,19)/t8-,9+,10+,13+,14-/m0/s1
• InChIKey: RRWMZCIDAQCAMD-FUZZQYOASA-N
• XLogP: -1.33
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.35
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?

The IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide (CID 100664375) is 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide is Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CN)[C@@H](O)[C@H]2O1.

What is the InChIKey of 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?

The InChIKey is RRWMZCIDAQCAMD-FUZZQYOASA-N. The full InChI is InChI=1S/C14H22N4O4/c1-18-3-2-16-11(18)7-17-12(19)5-8-4-9-14(21-8)13(20)10(6-15)22-9/h2-3,8-10,13-14,20H,4-7,15H2,1H3,(H,17,19)/t8-,9+,10+,13+,14-/m0/s1.

What are the key properties of 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?

2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 310.35 g/mol, XLogP of -1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 100664375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).