(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one

C16H26N2O4 — CID 58149473

IUPAC(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one
SMILESC#C[C@@H]1CN(C(=O)[C@@H](N)CC(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C16H26N2O4/c1-6-11-8-18(15(19)12(17)7-10(2)3)14-13(11)22-9-16(14,20-4)21-5/h1,10-14H,7-9,17H2,2-5H3/t11-,12+,13-,14+/m1/s1
InChIKeyLUGPWHAVFQLSSY-RQJABVFESA-N
MW310.39 g/mol
LogP0.21
Rot. Bonds5

About (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one

(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one (PubChem CID 58149473) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one
PubChem CID58149473
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one
SMILESC#C[C@@H]1CN(C(=O)[C@@H](N)CC(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C16H26N2O4/c1-6-11-8-18(15(19)12(17)7-10(2)3)14-13(11)22-9-16(14,20-4)21-5/h1,10-14H,7-9,17H2,2-5H3/t11-,12+,13-,14+/m1/s1
InChIKeyLUGPWHAVFQLSSY-RQJABVFESA-N
XLogP0.21
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.21
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one?
The IUPAC name of (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one (CID 58149473) is (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one.
What is the SMILES notation for (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one?
The canonical SMILES for (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one is C#C[C@@H]1CN(C(=O)[C@@H](N)CC(C)C)[C@H]2[C@@H]1OCC2(OC)OC.
What is the InChIKey of (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one?
The InChIKey is LUGPWHAVFQLSSY-RQJABVFESA-N. The full InChI is InChI=1S/C16H26N2O4/c1-6-11-8-18(15(19)12(17)7-10(2)3)14-13(11)22-9-16(14,20-4)21-5/h1,10-14H,7-9,17H2,2-5H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one?
(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one has a molecular weight of 310.39 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one is sourced from PubChem (CID 58149473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).