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

C31H30ClN3O6 — CID 129155036

IUPAC2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid
SMILESCc1ccc([C@H](Nc2c(Nc3ccc(Cl)c4c3C(=O)N(c3cc(C)c(C)cc3C(=O)O)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C31H30ClN3O6/c1-14-11-17(30(39)40)21(12-15(14)2)35-13-18-19(32)8-9-20(23(18)29(35)38)33-24-25(27(37)26(24)36)34-28(31(4,5)6)22-10-7-16(3)41-22/h7-12,28,33-34H,13H2,1-6H3,(H,39,40)/t28-/m0/s1
InChIKeyHSFFUZIUEBWHTP-NDEPHWFRSA-N
MW576.05 g/mol
LogP6.26
Rot. Bonds7

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

2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid (PubChem CID 129155036) has the molecular formula C31H30ClN3O6 and a molecular weight of 576.05 g/mol. Its IUPAC name is 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid
PubChem CID129155036
Molecular FormulaC31H30ClN3O6
Molecular Weight576.05 g/mol
Exact Mass575.18
IUPAC Name2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid
SMILESCc1ccc([C@H](Nc2c(Nc3ccc(Cl)c4c3C(=O)N(c3cc(C)c(C)cc3C(=O)O)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C31H30ClN3O6/c1-14-11-17(30(39)40)21(12-15(14)2)35-13-18-19(32)8-9-20(23(18)29(35)38)33-24-25(27(37)26(24)36)34-28(31(4,5)6)22-10-7-16(3)41-22/h7-12,28,33-34H,13H2,1-6H3,(H,39,40)/t28-/m0/s1
InChIKeyHSFFUZIUEBWHTP-NDEPHWFRSA-N
XLogP6.26
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.05
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid?
The IUPAC name of 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid (CID 129155036) is 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid is Cc1ccc([C@H](Nc2c(Nc3ccc(Cl)c4c3C(=O)N(c3cc(C)c(C)cc3C(=O)O)C4)c(=O)c2=O)C(C)(C)C)o1.
What is the InChIKey of 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid?
The InChIKey is HSFFUZIUEBWHTP-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30ClN3O6/c1-14-11-17(30(39)40)21(12-15(14)2)35-13-18-19(32)8-9-20(23(18)29(35)38)33-24-25(27(37)26(24)36)34-28(31(4,5)6)22-10-7-16(3)41-22/h7-12,28,33-34H,13H2,1-6H3,(H,39,40)/t28-/m0/s1.
What are the key properties of 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid?
2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid has a molecular weight of 576.05 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 129155036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).