(3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C23H41N3O4S — CID 18395691

IUPAC(3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCCCCCCCCN3CCC3)[C@H]12
InChIInChI=1S/C23H41N3O4S/c1-3-12-19-22-20(26(23(19)28)31(2,29)30)14-18-25(22)21(27)13-9-7-5-4-6-8-10-15-24-16-11-17-24/h19-20,22H,3-18H2,1-2H3/t19-,20+,22-/m1/s1
InChIKeyGDXOLFQMOVFSEH-RZUBCFFCSA-N
MW455.67 g/mol
LogP3.00
Rot. Bonds13

About (3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 18395691) has the molecular formula C23H41N3O4S and a molecular weight of 455.67 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID18395691
Molecular FormulaC23H41N3O4S
Molecular Weight455.67 g/mol
Exact Mass455.28
IUPAC Name(3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCCCCCCCCN3CCC3)[C@H]12
InChIInChI=1S/C23H41N3O4S/c1-3-12-19-22-20(26(23(19)28)31(2,29)30)14-18-25(22)21(27)13-9-7-5-4-6-8-10-15-24-16-11-17-24/h19-20,22H,3-18H2,1-2H3/t19-,20+,22-/m1/s1
InChIKeyGDXOLFQMOVFSEH-RZUBCFFCSA-N
XLogP3.00
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 18395691) is (3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCCCCCCCCN3CCC3)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is GDXOLFQMOVFSEH-RZUBCFFCSA-N. The full InChI is InChI=1S/C23H41N3O4S/c1-3-12-19-22-20(26(23(19)28)31(2,29)30)14-18-25(22)21(27)13-9-7-5-4-6-8-10-15-24-16-11-17-24/h19-20,22H,3-18H2,1-2H3/t19-,20+,22-/m1/s1.
What are the key properties of (3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 455.67 g/mol, XLogP of 3.00, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 18395691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).