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

C18H28N4O4S — CID 70104296

IUPAC(3aR,6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCNCc1ccc(C(=O)N2CC[C@@H]3[C@@H]2[C@H](C(C)C)C(=O)N3S(C)(=O)=O)n1C
InChIInChI=1S/C18H28N4O4S/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/h6-7,11,13,15-16,19H,8-10H2,1-5H3/t13-,15+,16-/m1/s1
InChIKeySZBHFJCYJPEOJW-VNQPRFMTSA-N
MW396.51 g/mol
LogP0.40
Rot. Bonds5

About (3aR,6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-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-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 70104296) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is (3aR,6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-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-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID70104296
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name(3aR,6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCNCc1ccc(C(=O)N2CC[C@@H]3[C@@H]2[C@H](C(C)C)C(=O)N3S(C)(=O)=O)n1C
InChIInChI=1S/C18H28N4O4S/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/h6-7,11,13,15-16,19H,8-10H2,1-5H3/t13-,15+,16-/m1/s1
InChIKeySZBHFJCYJPEOJW-VNQPRFMTSA-N
XLogP0.40
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-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 (3aR,6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-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-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 70104296) is (3aR,6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-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-[1-methyl-5-(methylaminomethyl)pyrrole-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-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CNCc1ccc(C(=O)N2CC[C@@H]3[C@@H]2[C@H](C(C)C)C(=O)N3S(C)(=O)=O)n1C.
What is the InChIKey of (3aR,6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is SZBHFJCYJPEOJW-VNQPRFMTSA-N. The full InChI is InChI=1S/C18H28N4O4S/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/h6-7,11,13,15-16,19H,8-10H2,1-5H3/t13-,15+,16-/m1/s1.
What are the key properties of (3aR,6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-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-[1-methyl-5-(methylaminomethyl)pyrrole-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 396.51 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-1-[1-methyl-5-(methylaminomethyl)pyrrole-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 70104296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).