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

C19H29N5O5 — CID 100664774

IUPAC2-[(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
SMILESCn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)NC3CCC3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C19H29N5O5/c1-24-6-5-20-15(24)10-21-16(25)8-12-7-13-18(28-12)17(26)14(29-13)9-22-19(27)23-11-3-2-4-11/h5-6,11-14,17-18,26H,2-4,7-10H2,1H3,(H,21,25)(H2,22,23,27)/t12-,13+,14+,17+,18-/m0/s1
InChIKeyYFALLYAQHYVOKH-HFGWPOCOSA-N
MW407.47 g/mol
LogP-0.44
Rot. Bonds7

About 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

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 (PubChem CID 100664774) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID100664774
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Name2-[(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
SMILESCn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)NC3CCC3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C19H29N5O5/c1-24-6-5-20-15(24)10-21-16(25)8-12-7-13-18(28-12)17(26)14(29-13)9-22-19(27)23-11-3-2-4-11/h5-6,11-14,17-18,26H,2-4,7-10H2,1H3,(H,21,25)(H2,22,23,27)/t12-,13+,14+,17+,18-/m0/s1
InChIKeyYFALLYAQHYVOKH-HFGWPOCOSA-N
XLogP-0.44
TPSA126.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)NC3CCC3)[C@@H](O)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is YFALLYAQHYVOKH-HFGWPOCOSA-N. The full InChI is InChI=1S/C19H29N5O5/c1-24-6-5-20-15(24)10-21-16(25)8-12-7-13-18(28-12)17(26)14(29-13)9-22-19(27)23-11-3-2-4-11/h5-6,11-14,17-18,26H,2-4,7-10H2,1H3,(H,21,25)(H2,22,23,27)/t12-,13+,14+,17+,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 407.47 g/mol, XLogP of -0.44, 7 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)-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 is sourced from PubChem (CID 100664774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).