N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide

C16H24N2O5 — CID 123162418

IUPACN-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide
SMILESC#CC1CN(C(=O)C(CC(C)C)NC(C)=O)C2C1OCC2(O)O
InChIInChI=1S/C16H24N2O5/c1-5-11-7-18(14-13(11)23-8-16(14,21)22)15(20)12(6-9(2)3)17-10(4)19/h1,9,11-14,21-22H,6-8H2,2-4H3,(H,17,19)
InChIKeyYOHXCKIYPIPUGL-UHFFFAOYSA-N
MW324.38 g/mol
LogP-0.92
Rot. Bonds4

About N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide

N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide (PubChem CID 123162418) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide
PubChem CID123162418
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC NameN-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide
SMILESC#CC1CN(C(=O)C(CC(C)C)NC(C)=O)C2C1OCC2(O)O
InChIInChI=1S/C16H24N2O5/c1-5-11-7-18(14-13(11)23-8-16(14,21)22)15(20)12(6-9(2)3)17-10(4)19/h1,9,11-14,21-22H,6-8H2,2-4H3,(H,17,19)
InChIKeyYOHXCKIYPIPUGL-UHFFFAOYSA-N
XLogP-0.92
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one chloride
CID 162134407
N-[1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 129228811
N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 87482283
N-[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]acetamide
CID 58841973
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
N-[1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 118104882
ethane;N-[4-methyl-1-(5-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-1-oxopentan-2-yl]acetamide
CID 143391135
N-[1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 45138531
N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide
CID 102399129
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide
CID 101048122
2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetic acid
CID 7009642
N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 69162947

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide?
The IUPAC name of N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide (CID 123162418) is N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide.
What is the SMILES notation for N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide?
The canonical SMILES for N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide is C#CC1CN(C(=O)C(CC(C)C)NC(C)=O)C2C1OCC2(O)O.
What is the InChIKey of N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide?
The InChIKey is YOHXCKIYPIPUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-5-11-7-18(14-13(11)23-8-16(14,21)22)15(20)12(6-9(2)3)17-10(4)19/h1,9,11-14,21-22H,6-8H2,2-4H3,(H,17,19).
What are the key properties of N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide?
N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide has a molecular weight of 324.38 g/mol, XLogP of -0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-ethynyl-3,3-dihydroxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 123162418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).