methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate

C25H27N3O9 — CID 126697663

IUPACmethyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2O1)CCN1C(=O)C2[C@H]3C=C[C@H](O3)[C@H]2C1=O
InChIInChI=1S/C25H27N3O9/c1-35-17(30)7-6-16(29)26(8-10-27-22(31)18-12-2-3-13(36-12)19(18)23(27)32)9-11-28-24(33)20-14-4-5-15(37-14)21(20)25(28)34/h2-5,12-15,18-21H,6-11H2,1H3/t12-,13+,14-,15+,18+,19-,20+,21?/m0/s1
InChIKeySIGUJOARLJDNOD-CPDBMIKDSA-N
MW513.50 g/mol
LogP-1.36
Rot. Bonds9

About methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate

methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate (PubChem CID 126697663) has the molecular formula C25H27N3O9 and a molecular weight of 513.50 g/mol. Its IUPAC name is methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate
PubChem CID126697663
Molecular FormulaC25H27N3O9
Molecular Weight513.50 g/mol
Exact Mass513.17
IUPAC Namemethyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2O1)CCN1C(=O)C2[C@H]3C=C[C@H](O3)[C@H]2C1=O
InChIInChI=1S/C25H27N3O9/c1-35-17(30)7-6-16(29)26(8-10-27-22(31)18-12-2-3-13(36-12)19(18)23(27)32)9-11-28-24(33)20-14-4-5-15(37-14)21(20)25(28)34/h2-5,12-15,18-21H,6-11H2,1H3/t12-,13+,14-,15+,18+,19-,20+,21?/m0/s1
InChIKeySIGUJOARLJDNOD-CPDBMIKDSA-N
XLogP-1.36
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate (CID 126697663) is methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2O1)CCN1C(=O)C2[C@H]3C=C[C@H](O3)[C@H]2C1=O.
What is the InChIKey of methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate?
The InChIKey is SIGUJOARLJDNOD-CPDBMIKDSA-N. The full InChI is InChI=1S/C25H27N3O9/c1-35-17(30)7-6-16(29)26(8-10-27-22(31)18-12-2-3-13(36-12)19(18)23(27)32)9-11-28-24(33)20-14-4-5-15(37-14)21(20)25(28)34/h2-5,12-15,18-21H,6-11H2,1H3/t12-,13+,14-,15+,18+,19-,20+,21?/m0/s1.
What are the key properties of methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate?
methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate has a molecular weight of 513.50 g/mol, XLogP of -1.36, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-[2-[(4R,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 126697663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).