(3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C22H33N3O4S — CID 10906215

IUPAC(3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCCN(C)Cc1ccc(C(=O)N2CC[C@H]3[C@H]2[C@@H](C(C)C)C(=O)N3S(C)(=O)=O)cc1
InChIInChI=1S/C22H33N3O4S/c1-6-12-23(4)14-16-7-9-17(10-8-16)21(26)24-13-11-18-20(24)19(15(2)3)22(27)25(18)30(5,28)29/h7-10,15,18-20H,6,11-14H2,1-5H3/t18-,19+,20-/m0/s1
InChIKeyNELLEAIMLKACPD-ZCNNSNEGSA-N
MW435.59 g/mol
LogP2.19
Rot. Bonds7

About (3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 10906215) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID10906215
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name(3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCCN(C)Cc1ccc(C(=O)N2CC[C@H]3[C@H]2[C@@H](C(C)C)C(=O)N3S(C)(=O)=O)cc1
InChIInChI=1S/C22H33N3O4S/c1-6-12-23(4)14-16-7-9-17(10-8-16)21(26)24-13-11-18-20(24)19(15(2)3)22(27)25(18)30(5,28)29/h7-10,15,18-20H,6,11-14H2,1-5H3/t18-,19+,20-/m0/s1
InChIKeyNELLEAIMLKACPD-ZCNNSNEGSA-N
XLogP2.19
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-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 (3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 10906215) is (3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-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 (3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CCCN(C)Cc1ccc(C(=O)N2CC[C@H]3[C@H]2[C@@H](C(C)C)C(=O)N3S(C)(=O)=O)cc1.
What is the InChIKey of (3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is NELLEAIMLKACPD-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-6-12-23(4)14-16-7-9-17(10-8-16)21(26)24-13-11-18-20(24)19(15(2)3)22(27)25(18)30(5,28)29/h7-10,15,18-20H,6,11-14H2,1-5H3/t18-,19+,20-/m0/s1.
What are the key properties of (3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 435.59 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 10906215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).