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

C18H28N4O4 — CID 100664553

IUPAC2-[(2S,3aR,5R,6R,6aR)-5-[(cyclobutylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
SMILESCn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C18H28N4O4/c1-22-6-5-19-15(22)10-21-16(23)8-12-7-13-18(25-12)17(24)14(26-13)9-20-11-3-2-4-11/h5-6,11-14,17-18,20,24H,2-4,7-10H2,1H3,(H,21,23)/t12-,13+,14+,17+,18-/m0/s1
InChIKeyYTKPQKHETMLRLL-HFGWPOCOSA-N
MW364.45 g/mol
LogP-0.15
Rot. Bonds7

About 2-[(2S,3aR,5R,6R,6aR)-5-[(cyclobutylamino)methyl]-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-[(cyclobutylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 100664553) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-5-[(cyclobutylamino)methyl]-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 Name2-[(2S,3aR,5R,6R,6aR)-5-[(cyclobutylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID100664553
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name2-[(2S,3aR,5R,6R,6aR)-5-[(cyclobutylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
SMILESCn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C18H28N4O4/c1-22-6-5-19-15(22)10-21-16(23)8-12-7-13-18(25-12)17(24)14(26-13)9-20-11-3-2-4-11/h5-6,11-14,17-18,20,24H,2-4,7-10H2,1H3,(H,21,23)/t12-,13+,14+,17+,18-/m0/s1
InChIKeyYTKPQKHETMLRLL-HFGWPOCOSA-N
XLogP-0.15
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 100609086
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
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-[(1-methylimidazol-2-yl)methyl]acetamide
CID 100664573
2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(piperidin-4-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 100664713
2-[(2S,3aR,5R,6R,6aR)-5-[(cyclobutylcarbamoylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 100664774
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
2-[(2S,3aR,5R,6R,6aR)-5-[(cyclohexylcarbamoylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 100664822
2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 100664605
2-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 162830513
(3S,6S,10S,11R,12S,13R,17S)-18-acetyl-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 97960839
(3S,6S,10S,11R,12S,13R,17R)-15-acetyl-11,12-dihydroxy-4-(1H-imidazol-2-ylmethyl)-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione
CID 97961003

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-5-[(cyclobutylamino)methyl]-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-[(cyclobutylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide (CID 100664553) is 2-[(2S,3aR,5R,6R,6aR)-5-[(cyclobutylamino)methyl]-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-[(cyclobutylamino)methyl]-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-[(cyclobutylamino)methyl]-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](CNC3CCC3)[C@@H](O)[C@H]2O1.
What is the InChIKey of 2-[(2S,3aR,5R,6R,6aR)-5-[(cyclobutylamino)methyl]-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 YTKPQKHETMLRLL-HFGWPOCOSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-22-6-5-19-15(22)10-21-16(23)8-12-7-13-18(25-12)17(24)14(26-13)9-20-11-3-2-4-11/h5-6,11-14,17-18,20,24H,2-4,7-10H2,1H3,(H,21,23)/t12-,13+,14+,17+,18-/m0/s1.
What are the key properties of 2-[(2S,3aR,5R,6R,6aR)-5-[(cyclobutylamino)methyl]-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-[(cyclobutylamino)methyl]-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 364.45 g/mol, XLogP of -0.15, 7 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-[(cyclobutylamino)methyl]-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 100664553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).