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-propan-2-ylacetamide

C16H29N3O5 — CID 100661206

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-propan-2-ylacetamide
SMILESCCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NC(C)C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C16H29N3O5/c1-4-5-17-16(22)18-8-12-14(21)15-11(24-12)6-10(23-15)7-13(20)19-9(2)3/h9-12,14-15,21H,4-8H2,1-3H3,(H,19,20)(H2,17,18,22)/t10-,11+,12+,14+,15-/m0/s1
InChIKeyVEEOQPGMBXUVDQ-PRSHDEELSA-N
MW343.42 g/mol
LogP-0.10
Rot. Bonds7

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-propan-2-ylacetamide

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-propan-2-ylacetamide (PubChem CID 100661206) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 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-propan-2-ylacetamide.

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-propan-2-ylacetamide
PubChem CID100661206
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
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-propan-2-ylacetamide
SMILESCCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NC(C)C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C16H29N3O5/c1-4-5-17-16(22)18-8-12-14(21)15-11(24-12)6-10(23-15)7-13(20)19-9(2)3/h9-12,14-15,21H,4-8H2,1-3H3,(H,19,20)(H2,17,18,22)/t10-,11+,12+,14+,15-/m0/s1
InChIKeyVEEOQPGMBXUVDQ-PRSHDEELSA-N
XLogP-0.10
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-propan-2-ylacetamide?
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-propan-2-ylacetamide (CID 100661206) 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-propan-2-ylacetamide.
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-propan-2-ylacetamide?
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-propan-2-ylacetamide is CCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NC(C)C)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-propan-2-ylacetamide?
The InChIKey is VEEOQPGMBXUVDQ-PRSHDEELSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-4-5-17-16(22)18-8-12-14(21)15-11(24-12)6-10(23-15)7-13(20)19-9(2)3/h9-12,14-15,21H,4-8H2,1-3H3,(H,19,20)(H2,17,18,22)/t10-,11+,12+,14+,15-/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-propan-2-ylacetamide?
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-propan-2-ylacetamide has a molecular weight of 343.42 g/mol, XLogP of -0.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 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-propan-2-ylacetamide is sourced from PubChem (CID 100661206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).