(3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C14H27N3O3S2 — CID 50961657

IUPAC(3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCC(C)(C)SCCNC(=O)[C@@]12CNC[C@@H]1CN(S(C)(=O)=O)C2
InChIInChI=1S/C14H27N3O3S2/c1-13(2,3)21-6-5-16-12(18)14-9-15-7-11(14)8-17(10-14)22(4,19)20/h11,15H,5-10H2,1-4H3,(H,16,18)/t11-,14-/m1/s1
InChIKeyAHTSNCFONIEWGH-BXUZGUMPSA-N
MW349.52 g/mol
LogP0.12
Rot. Bonds5

About (3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50961657) has the molecular formula C14H27N3O3S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is (3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50961657
Molecular FormulaC14H27N3O3S2
Molecular Weight349.52 g/mol
Exact Mass349.15
IUPAC Name(3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCC(C)(C)SCCNC(=O)[C@@]12CNC[C@@H]1CN(S(C)(=O)=O)C2
InChIInChI=1S/C14H27N3O3S2/c1-13(2,3)21-6-5-16-12(18)14-9-15-7-11(14)8-17(10-14)22(4,19)20/h11,15H,5-10H2,1-4H3,(H,16,18)/t11-,14-/m1/s1
InChIKeyAHTSNCFONIEWGH-BXUZGUMPSA-N
XLogP0.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50961657) is (3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is CC(C)(C)SCCNC(=O)[C@@]12CNC[C@@H]1CN(S(C)(=O)=O)C2.
What is the InChIKey of (3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is AHTSNCFONIEWGH-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H27N3O3S2/c1-13(2,3)21-6-5-16-12(18)14-9-15-7-11(14)8-17(10-14)22(4,19)20/h11,15H,5-10H2,1-4H3,(H,16,18)/t11-,14-/m1/s1.
What are the key properties of (3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 349.52 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-(2-tert-butylsulfanylethyl)-5-methylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50961657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).