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

C18H29N5O6 — CID 100609055

IUPAC2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C18H29N5O6/c1-23-5-3-19-14(23)10-21-15(24)8-11-7-12-17(28-11)16(25)13(29-12)9-22-18(26)20-4-6-27-2/h3,5,11-13,16-17,25H,4,6-10H2,1-2H3,(H,21,24)(H2,20,22,26)/t11-,12+,13+,16+,17-/m0/s1
InChIKeyWXZICQSFCXLXOK-ZJVPAZETSA-N
MW411.46 g/mol
LogP-1.34
Rot. Bonds9

About 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-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)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 100609055) has the molecular formula C18H29N5O6 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID100609055
Molecular FormulaC18H29N5O6
Molecular Weight411.46 g/mol
Exact Mass411.21
IUPAC Name2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C18H29N5O6/c1-23-5-3-19-14(23)10-21-15(24)8-11-7-12-17(28-11)16(25)13(29-12)9-22-18(26)20-4-6-27-2/h3,5,11-13,16-17,25H,4,6-10H2,1-2H3,(H,21,24)(H2,20,22,26)/t11-,12+,13+,16+,17-/m0/s1
InChIKeyWXZICQSFCXLXOK-ZJVPAZETSA-N
XLogP-1.34
TPSA135.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[(2-methoxyethylcarbamoylamino)methyl]-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)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide (CID 100609055) is 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-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)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-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)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide is COCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O.
What is the InChIKey of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?
The InChIKey is WXZICQSFCXLXOK-ZJVPAZETSA-N. The full InChI is InChI=1S/C18H29N5O6/c1-23-5-3-19-14(23)10-21-15(24)8-11-7-12-17(28-11)16(25)13(29-12)9-22-18(26)20-4-6-27-2/h3,5,11-13,16-17,25H,4,6-10H2,1-2H3,(H,21,24)(H2,20,22,26)/t11-,12+,13+,16+,17-/m0/s1.
What are the key properties of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-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)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-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 411.46 g/mol, XLogP of -1.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(2-methoxyethylcarbamoylamino)methyl]-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 100609055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).