2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid

C30H28FN3O6 — CID 129155114

IUPAC2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid
SMILESCc1ccc([C@H](Nc2c(Nc3ccc(F)c4c3C(=O)N(c3ccccc3CC(=O)O)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C30H28FN3O6/c1-15-9-12-21(40-15)28(30(2,3)4)33-25-24(26(37)27(25)38)32-19-11-10-18(31)17-14-34(29(39)23(17)19)20-8-6-5-7-16(20)13-22(35)36/h5-12,28,32-33H,13-14H2,1-4H3,(H,35,36)/t28-/m0/s1
InChIKeyANBHRNWUZVCUFX-NDEPHWFRSA-N
MW545.57 g/mol
LogP5.05
Rot. Bonds8

About 2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid

2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid (PubChem CID 129155114) has the molecular formula C30H28FN3O6 and a molecular weight of 545.57 g/mol. Its IUPAC name is 2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid
PubChem CID129155114
Molecular FormulaC30H28FN3O6
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC Name2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid
SMILESCc1ccc([C@H](Nc2c(Nc3ccc(F)c4c3C(=O)N(c3ccccc3CC(=O)O)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C30H28FN3O6/c1-15-9-12-21(40-15)28(30(2,3)4)33-25-24(26(37)27(25)38)32-19-11-10-18(31)17-14-34(29(39)23(17)19)20-8-6-5-7-16(20)13-22(35)36/h5-12,28,32-33H,13-14H2,1-4H3,(H,35,36)/t28-/m0/s1
InChIKeyANBHRNWUZVCUFX-NDEPHWFRSA-N
XLogP5.05
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid (CID 129155114) is 2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid is Cc1ccc([C@H](Nc2c(Nc3ccc(F)c4c3C(=O)N(c3ccccc3CC(=O)O)C4)c(=O)c2=O)C(C)(C)C)o1.
What is the InChIKey of 2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid?
The InChIKey is ANBHRNWUZVCUFX-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H28FN3O6/c1-15-9-12-21(40-15)28(30(2,3)4)33-25-24(26(37)27(25)38)32-19-11-10-18(31)17-14-34(29(39)23(17)19)20-8-6-5-7-16(20)13-22(35)36/h5-12,28,32-33H,13-14H2,1-4H3,(H,35,36)/t28-/m0/s1.
What are the key properties of 2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid?
2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid has a molecular weight of 545.57 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid is sourced from PubChem (CID 129155114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).