methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate

C20H31N3O6S — CID 57114835

IUPACmethyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CC=CC(=O)N1CC[C@H]2[C@H]1[C@@H](C(C)C)C(=O)N2S(C)(=O)=O
InChIInChI=1S/C20H31N3O6S/c1-13(2)17-18-14(23(19(17)25)30(4,27)28)9-12-22(18)16(24)8-6-11-21-10-5-7-15(21)20(26)29-3/h6,8,13-15,17-18H,5,7,9-12H2,1-4H3/t14-,15-,17+,18-/m0/s1
InChIKeyQXTBGPLMZDRLDU-ONIAQPFYSA-N
MW441.55 g/mol
LogP0.22
Rot. Bonds6

About methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate (PubChem CID 57114835) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate
PubChem CID57114835
Molecular FormulaC20H31N3O6S
Molecular Weight441.55 g/mol
Exact Mass441.19
IUPAC Namemethyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CC=CC(=O)N1CC[C@H]2[C@H]1[C@@H](C(C)C)C(=O)N2S(C)(=O)=O
InChIInChI=1S/C20H31N3O6S/c1-13(2)17-18-14(23(19(17)25)30(4,27)28)9-12-22(18)16(24)8-6-11-21-10-5-7-15(21)20(26)29-3/h6,8,13-15,17-18H,5,7,9-12H2,1-4H3/t14-,15-,17+,18-/m0/s1
InChIKeyQXTBGPLMZDRLDU-ONIAQPFYSA-N
XLogP0.22
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate (CID 57114835) is methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1CC=CC(=O)N1CC[C@H]2[C@H]1[C@@H](C(C)C)C(=O)N2S(C)(=O)=O.
What is the InChIKey of methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate?
The InChIKey is QXTBGPLMZDRLDU-ONIAQPFYSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-13(2)17-18-14(23(19(17)25)30(4,27)28)9-12-22(18)16(24)8-6-11-21-10-5-7-15(21)20(26)29-3/h6,8,13-15,17-18H,5,7,9-12H2,1-4H3/t14-,15-,17+,18-/m0/s1.
What are the key properties of methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57114835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).