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

C19H31N5O4 — CID 100664713

IUPAC2-[(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
SMILESCn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCNCC3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C19H31N5O4/c1-24-7-6-21-16(24)11-23-17(25)9-13-8-14-19(27-13)18(26)15(28-14)10-22-12-2-4-20-5-3-12/h6-7,12-15,18-20,22,26H,2-5,8-11H2,1H3,(H,23,25)/t13-,14+,15+,18+,19-/m0/s1
InChIKeyHSCLOKRTYZRMLU-HIBCTMLNSA-N
MW393.49 g/mol
LogP-0.95
Rot. Bonds7

About 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

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 (PubChem CID 100664713) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID100664713
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Name2-[(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
SMILESCn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCNCC3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C19H31N5O4/c1-24-7-6-21-16(24)11-23-17(25)9-13-8-14-19(27-13)18(26)15(28-14)10-22-12-2-4-20-5-3-12/h6-7,12-15,18-20,22,26H,2-5,8-11H2,1H3,(H,23,25)/t13-,14+,15+,18+,19-/m0/s1
InChIKeyHSCLOKRTYZRMLU-HIBCTMLNSA-N
XLogP-0.95
TPSA109.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 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)-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
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)-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-(1H-imidazol-2-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 97960837
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCNCC3)[C@@H](O)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is HSCLOKRTYZRMLU-HIBCTMLNSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-24-7-6-21-16(24)11-23-17(25)9-13-8-14-19(27-13)18(26)15(28-14)10-22-12-2-4-20-5-3-12/h6-7,12-15,18-20,22,26H,2-5,8-11H2,1H3,(H,23,25)/t13-,14+,15+,18+,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 393.49 g/mol, XLogP of -0.95, 7 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-[(piperidin-4-ylamino)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 100664713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).