2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium

C25H34N3O6+ — CID 58651870

IUPAC2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium
SMILESC=C[C@@H]1O[C@H](/C=C\C2O[C@H](C=C)[C@H]3C(=O)N(CCC(C)C)C(=O)[C@@H]23)[C@H]2C(=O)N(CC[NH3+])C(=O)[C@H]21
InChIInChI=1S/C25H33N3O6/c1-5-14-18-20(24(31)27(22(18)29)11-9-13(3)4)16(33-14)7-8-17-21-19(15(6-2)34-17)23(30)28(12-10-26)25(21)32/h5-8,13-21H,1-2,9-12,26H2,3-4H3/p+1/b8-7-/t14-,15+,16?,17-,18-,19+,20+,21-/m1/s1
InChIKeyGHCUPYDNOKUVSS-RFZGNTIQSA-O
MW472.56 g/mol
LogP-0.06
Rot. Bonds9

About 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium

2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium (PubChem CID 58651870) has the molecular formula C25H34N3O6+ and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium.

Molecular Properties

Compound Name2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium
PubChem CID58651870
Molecular FormulaC25H34N3O6+
Molecular Weight472.56 g/mol
Exact Mass472.24
IUPAC Name2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium
SMILESC=C[C@@H]1O[C@H](/C=C\C2O[C@H](C=C)[C@H]3C(=O)N(CCC(C)C)C(=O)[C@@H]23)[C@H]2C(=O)N(CC[NH3+])C(=O)[C@H]21
InChIInChI=1S/C25H33N3O6/c1-5-14-18-20(24(31)27(22(18)29)11-9-13(3)4)16(33-14)7-8-17-21-19(15(6-2)34-17)23(30)28(12-10-26)25(21)32/h5-8,13-21H,1-2,9-12,26H2,3-4H3/p+1/b8-7-/t14-,15+,16?,17-,18-,19+,20+,21-/m1/s1
InChIKeyGHCUPYDNOKUVSS-RFZGNTIQSA-O
XLogP-0.06
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium?
The IUPAC name of 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium (CID 58651870) is 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium.
What is the SMILES notation for 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium?
The canonical SMILES for 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium is C=C[C@@H]1O[C@H](/C=C\C2O[C@H](C=C)[C@H]3C(=O)N(CCC(C)C)C(=O)[C@@H]23)[C@H]2C(=O)N(CC[NH3+])C(=O)[C@H]21.
What is the InChIKey of 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium?
The InChIKey is GHCUPYDNOKUVSS-RFZGNTIQSA-O. The full InChI is InChI=1S/C25H33N3O6/c1-5-14-18-20(24(31)27(22(18)29)11-9-13(3)4)16(33-14)7-8-17-21-19(15(6-2)34-17)23(30)28(12-10-26)25(21)32/h5-8,13-21H,1-2,9-12,26H2,3-4H3/p+1/b8-7-/t14-,15+,16?,17-,18-,19+,20+,21-/m1/s1.
What are the key properties of 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium?
2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium has a molecular weight of 472.56 g/mol, XLogP of -0.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,3aS,6aR)-3-[(Z)-2-[(1R,3aR,6aS)-1-ethenyl-5-(3-methylbutyl)-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-3-yl]ethenyl]-1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]ethylazanium is sourced from PubChem (CID 58651870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).