methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

C26H24N4O6 — CID 132540518

IUPACmethyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1N[C@H](c2ccccc2NC2=CC(=O)N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C26H24N4O6/c1-29-24(33)19-20(25(29)34)22(26(35)36-2)28-21(19)15-10-6-7-11-16(15)27-17-12-18(31)30(23(17)32)13-14-8-4-3-5-9-14/h3-12,19-22,27-28H,13H2,1-2H3/t19-,20+,21-,22+/m1/s1
InChIKeyAQWGJSUFQNAUBF-MBDNFAEBSA-N
MW488.50 g/mol
LogP0.97
Rot. Bonds6

About methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 132540518) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID132540518
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Namemethyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1N[C@H](c2ccccc2NC2=CC(=O)N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C26H24N4O6/c1-29-24(33)19-20(25(29)34)22(26(35)36-2)28-21(19)15-10-6-7-11-16(15)27-17-12-18(31)30(23(17)32)13-14-8-4-3-5-9-14/h3-12,19-22,27-28H,13H2,1-2H3/t19-,20+,21-,22+/m1/s1
InChIKeyAQWGJSUFQNAUBF-MBDNFAEBSA-N
XLogP0.97
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 132540518) is methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@H]1N[C@H](c2ccccc2NC2=CC(=O)N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is AQWGJSUFQNAUBF-MBDNFAEBSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-29-24(33)19-20(25(29)34)22(26(35)36-2)28-21(19)15-10-6-7-11-16(15)27-17-12-18(31)30(23(17)32)13-14-8-4-3-5-9-14/h3-12,19-22,27-28H,13H2,1-2H3/t19-,20+,21-,22+/m1/s1.
What are the key properties of methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aS,6aR)-1-[2-[(1-benzyl-2,5-dioxopyrrol-3-yl)amino]phenyl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 132540518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).