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

C21H32N4O4S — CID 70132512

IUPAC(3aR,6S,6aS)-1-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrrole-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(CN4CCCC4)n3C)[C@H]21
InChIInChI=1S/C21H32N4O4S/c1-14(2)18-19-16(25(21(18)27)30(4,28)29)9-12-24(19)20(26)17-8-7-15(22(17)3)13-23-10-5-6-11-23/h7-8,14,16,18-19H,5-6,9-13H2,1-4H3/t16-,18+,19-/m1/s1
InChIKeyHSOUSHMPUARGBB-NZSAHSFTSA-N
MW436.58 g/mol
LogP1.28
Rot. Bonds5

About (3aR,6S,6aS)-1-[1-methyl-5-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 70132512) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is (3aR,6S,6aS)-1-[1-methyl-5-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID70132512
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name(3aR,6S,6aS)-1-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrrole-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(CN4CCCC4)n3C)[C@H]21
InChIInChI=1S/C21H32N4O4S/c1-14(2)18-19-16(25(21(18)27)30(4,28)29)9-12-24(19)20(26)17-8-7-15(22(17)3)13-23-10-5-6-11-23/h7-8,14,16,18-19H,5-6,9-13H2,1-4H3/t16-,18+,19-/m1/s1
InChIKeyHSOUSHMPUARGBB-NZSAHSFTSA-N
XLogP1.28
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,6aS)-1-[1-methyl-5-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 70132512) is (3aR,6S,6aS)-1-[1-methyl-5-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)pyrrole-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(CN4CCCC4)n3C)[C@H]21.
What is the InChIKey of (3aR,6S,6aS)-1-[1-methyl-5-(pyrrolidin-1-ylmethyl)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 HSOUSHMPUARGBB-NZSAHSFTSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-14(2)18-19-16(25(21(18)27)30(4,28)29)9-12-24(19)20(26)17-8-7-15(22(17)3)13-23-10-5-6-11-23/h7-8,14,16,18-19H,5-6,9-13H2,1-4H3/t16-,18+,19-/m1/s1.
What are the key properties of (3aR,6S,6aS)-1-[1-methyl-5-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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 436.58 g/mol, XLogP of 1.28, 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-[1-methyl-5-(pyrrolidin-1-ylmethyl)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 70132512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).