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

C21H33N5O5 — CID 100664822

IUPAC2-[(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
SMILESCn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)NC3CCCCC3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C21H33N5O5/c1-26-8-7-22-17(26)12-23-18(27)10-14-9-15-20(30-14)19(28)16(31-15)11-24-21(29)25-13-5-3-2-4-6-13/h7-8,13-16,19-20,28H,2-6,9-12H2,1H3,(H,23,27)(H2,24,25,29)/t14-,15+,16+,19+,20-/m0/s1
InChIKeyFRSPTPBCLDNCAM-AFJOWOCMSA-N
MW435.53 g/mol
LogP0.34
Rot. Bonds7

About 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

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 (PubChem CID 100664822) has the molecular formula C21H33N5O5 and a molecular weight of 435.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID100664822
Molecular FormulaC21H33N5O5
Molecular Weight435.53 g/mol
Exact Mass435.25
IUPAC Name2-[(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
SMILESCn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)NC3CCCCC3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C21H33N5O5/c1-26-8-7-22-17(26)12-23-18(27)10-14-9-15-20(30-14)19(28)16(31-15)11-24-21(29)25-13-5-3-2-4-6-13/h7-8,13-16,19-20,28H,2-6,9-12H2,1H3,(H,23,27)(H2,24,25,29)/t14-,15+,16+,19+,20-/m0/s1
InChIKeyFRSPTPBCLDNCAM-AFJOWOCMSA-N
XLogP0.34
TPSA126.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 50.34
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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)NC3CCCCC3)[C@@H](O)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is FRSPTPBCLDNCAM-AFJOWOCMSA-N. The full InChI is InChI=1S/C21H33N5O5/c1-26-8-7-22-17(26)12-23-18(27)10-14-9-15-20(30-14)19(28)16(31-15)11-24-21(29)25-13-5-3-2-4-6-13/h7-8,13-16,19-20,28H,2-6,9-12H2,1H3,(H,23,27)(H2,24,25,29)/t14-,15+,16+,19+,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 435.53 g/mol, XLogP of 0.34, 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-[(cyclohexylcarbamoylamino)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 100664822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).