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

C18H29N5O5 — CID 100664807

IUPAC2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
SMILESCCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C18H29N5O5/c1-3-4-20-18(26)22-9-13-16(25)17-12(28-13)7-11(27-17)8-15(24)21-10-14-19-5-6-23(14)2/h5-6,11-13,16-17,25H,3-4,7-10H2,1-2H3,(H,21,24)(H2,20,22,26)/t11-,12+,13+,16+,17-/m0/s1
InChIKeyISIZNGRAWNXCBR-ZJVPAZETSA-N
MW395.46 g/mol
LogP-0.58
Rot. Bonds8

About 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propylcarbamoylamino)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-[(propylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 100664807) has the molecular formula C18H29N5O5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propylcarbamoylamino)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-[(propylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID100664807
Molecular FormulaC18H29N5O5
Molecular Weight395.46 g/mol
Exact Mass395.22
IUPAC Name2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
SMILESCCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C18H29N5O5/c1-3-4-20-18(26)22-9-13-16(25)17-12(28-13)7-11(27-17)8-15(24)21-10-14-19-5-6-23(14)2/h5-6,11-13,16-17,25H,3-4,7-10H2,1-2H3,(H,21,24)(H2,20,22,26)/t11-,12+,13+,16+,17-/m0/s1
InChIKeyISIZNGRAWNXCBR-ZJVPAZETSA-N
XLogP-0.58
TPSA126.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propylcarbamoylamino)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-[(propylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide (CID 100664807) is 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propylcarbamoylamino)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-[(propylcarbamoylamino)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-[(propylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide is CCCNC(=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-[(propylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?
The InChIKey is ISIZNGRAWNXCBR-ZJVPAZETSA-N. The full InChI is InChI=1S/C18H29N5O5/c1-3-4-20-18(26)22-9-13-16(25)17-12(28-13)7-11(27-17)8-15(24)21-10-14-19-5-6-23(14)2/h5-6,11-13,16-17,25H,3-4,7-10H2,1-2H3,(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-[(propylcarbamoylamino)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-[(propylcarbamoylamino)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 395.46 g/mol, XLogP of -0.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propylcarbamoylamino)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 100664807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).