(3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile

C15H25N3O4 — CID 70229298

IUPAC(3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile
SMILESCOC1(OC)COC2[C@H](C#N)CN(C(=O)[C@@H](N)CC(C)C)[C@@H]21
InChIInChI=1S/C15H25N3O4/c1-9(2)5-11(17)14(19)18-7-10(6-16)12-13(18)15(20-3,21-4)8-22-12/h9-13H,5,7-8,17H2,1-4H3/t10-,11+,12?,13+/m1/s1
InChIKeyOUTPNHANMDOHSN-GADZMNMWSA-N
MW311.38 g/mol
LogP0.10
Rot. Bonds5

About (3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile

(3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile (PubChem CID 70229298) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile.

Molecular Properties

Compound Name(3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile
PubChem CID70229298
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name(3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile
SMILESCOC1(OC)COC2[C@H](C#N)CN(C(=O)[C@@H](N)CC(C)C)[C@@H]21
InChIInChI=1S/C15H25N3O4/c1-9(2)5-11(17)14(19)18-7-10(6-16)12-13(18)15(20-3,21-4)8-22-12/h9-13H,5,7-8,17H2,1-4H3/t10-,11+,12?,13+/m1/s1
InChIKeyOUTPNHANMDOHSN-GADZMNMWSA-N
XLogP0.10
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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
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
(2R)-2-amino-1-[(2S)-2-ethyl-4-methylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 143509162
methyl 2-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-2-yl]acetate
CID 61156720
(2S)-2-amino-1-[(2S)-2-(methoxymethyl)morpholin-4-yl]-4-methylpentan-1-one
CID 124721809
(2R)-1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-methylpentan-1-one
CID 104903853
(2S)-2-amino-1-[3-(hydroxymethyl)morpholin-4-yl]-4-methylpentan-1-one
CID 104877390
(2S)-2-amino-1-[2-(2-hydroxyethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61149139
(2S)-2-amino-1-(2-ethylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 61165353
2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 61409806
(2R)-2-amino-1-(2-ethylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 104903172

Frequently Asked Questions

What is the IUPAC name of (3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile?
The IUPAC name of (3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile (CID 70229298) is (3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile.
What is the SMILES notation for (3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile?
The canonical SMILES for (3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile is COC1(OC)COC2[C@H](C#N)CN(C(=O)[C@@H](N)CC(C)C)[C@@H]21.
What is the InChIKey of (3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile?
The InChIKey is OUTPNHANMDOHSN-GADZMNMWSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-9(2)5-11(17)14(19)18-7-10(6-16)12-13(18)15(20-3,21-4)8-22-12/h9-13H,5,7-8,17H2,1-4H3/t10-,11+,12?,13+/m1/s1.
What are the key properties of (3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile?
(3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile has a molecular weight of 311.38 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile is sourced from PubChem (CID 70229298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).