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

C19H28N4O5S — CID 11069913

IUPAC(3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-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)c3coc(CN(C)C4CC4)n3)[C@H]12
InChIInChI=1S/C19H28N4O5S/c1-11(2)16-17-14(23(19(16)25)29(4,26)27)7-8-22(17)18(24)13-10-28-15(20-13)9-21(3)12-5-6-12/h10-12,14,16-17H,5-9H2,1-4H3/t14-,16+,17-/m0/s1
InChIKeyMUDGFETUYFOHGV-UAGQMJEPSA-N
MW424.52 g/mol
LogP0.93
Rot. Bonds6

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

(3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 11069913) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-carbonyl]-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-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID11069913
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name(3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-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)c3coc(CN(C)C4CC4)n3)[C@H]12
InChIInChI=1S/C19H28N4O5S/c1-11(2)16-17-14(23(19(16)25)29(4,26)27)7-8-22(17)18(24)13-10-28-15(20-13)9-21(3)12-5-6-12/h10-12,14,16-17H,5-9H2,1-4H3/t14-,16+,17-/m0/s1
InChIKeyMUDGFETUYFOHGV-UAGQMJEPSA-N
XLogP0.93
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-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 (3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-carbonyl]-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-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 11069913) is (3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-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 (3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-carbonyl]-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-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-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)c3coc(CN(C)C4CC4)n3)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is MUDGFETUYFOHGV-UAGQMJEPSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-11(2)16-17-14(23(19(16)25)29(4,26)27)7-8-22(17)18(24)13-10-28-15(20-13)9-21(3)12-5-6-12/h10-12,14,16-17H,5-9H2,1-4H3/t14-,16+,17-/m0/s1.
What are the key properties of (3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-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 424.52 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-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 11069913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).