(6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C18H26N4O4S — CID 70105309

IUPAC(6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCNCc1ccc(C(=O)N2CC=C3[C@@H]2[C@H](C(C)C)C(=O)N3S(C)(=O)=O)n1C
InChIInChI=1S/C18H26N4O4S/c1-11(2)15-16-13(22(18(15)24)27(5,25)26)8-9-21(16)17(23)14-7-6-12(10-19-3)20(14)4/h6-8,11,15-16,19H,9-10H2,1-5H3/t15-,16+/m0/s1
InChIKeyDRIWBCXWOITZML-JKSUJKDBSA-N
MW394.50 g/mol
LogP0.53
Rot. Bonds5

About (6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 70105309) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is (6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID70105309
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name(6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCNCc1ccc(C(=O)N2CC=C3[C@@H]2[C@H](C(C)C)C(=O)N3S(C)(=O)=O)n1C
InChIInChI=1S/C18H26N4O4S/c1-11(2)15-16-13(22(18(15)24)27(5,25)26)8-9-21(16)17(23)14-7-6-12(10-19-3)20(14)4/h6-8,11,15-16,19H,9-10H2,1-5H3/t15-,16+/m0/s1
InChIKeyDRIWBCXWOITZML-JKSUJKDBSA-N
XLogP0.53
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-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 (6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 70105309) is (6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CNCc1ccc(C(=O)N2CC=C3[C@@H]2[C@H](C(C)C)C(=O)N3S(C)(=O)=O)n1C.
What is the InChIKey of (6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is DRIWBCXWOITZML-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-11(2)15-16-13(22(18(15)24)27(5,25)26)8-9-21(16)17(23)14-7-6-12(10-19-3)20(14)4/h6-8,11,15-16,19H,9-10H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of (6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 394.50 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 70105309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).