(3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C19H30N4O4S — CID 57267232

IUPAC(3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CN(C)C)n3C)[C@H]21
InChIInChI=1S/C19H30N4O4S/c1-12(2)16-17-14(23(19(16)25)28(6,26)27)9-10-22(17)18(24)15-8-7-13(21(15)5)11-20(3)4/h7-8,12,14,16-17H,9-11H2,1-6H3/t14-,16+,17-/m1/s1
InChIKeyHXSSQEOJRVGQIV-HYVNUMGLSA-N
MW410.54 g/mol
LogP0.74
Rot. Bonds5

About (3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 57267232) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is (3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID57267232
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name(3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CN(C)C)n3C)[C@H]21
InChIInChI=1S/C19H30N4O4S/c1-12(2)16-17-14(23(19(16)25)28(6,26)27)9-10-22(17)18(24)15-8-7-13(21(15)5)11-20(3)4/h7-8,12,14,16-17H,9-11H2,1-6H3/t14-,16+,17-/m1/s1
InChIKeyHXSSQEOJRVGQIV-HYVNUMGLSA-N
XLogP0.74
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 57267232) is (3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CN(C)C)n3C)[C@H]21.
What is the InChIKey of (3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is HXSSQEOJRVGQIV-HYVNUMGLSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-12(2)16-17-14(23(19(16)25)28(6,26)27)9-10-22(17)18(24)15-8-7-13(21(15)5)11-20(3)4/h7-8,12,14,16-17H,9-11H2,1-6H3/t14-,16+,17-/m1/s1.
What are the key properties of (3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 410.54 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 57267232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).