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-ethylbenzoic acid

C31H30ClN3O6 — CID 129155160

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-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)c(N2Cc3c(Cl)ccc(Nc4c(N[C@@H](c5ccc(C)o5)C(C)(C)C)c(=O)c4=O)c3C2=O)c1
InChIInChI=1S/C31H30ClN3O6/c1-6-16-8-9-17(30(39)40)21(13-16)35-14-18-19(32)10-11-20(23(18)29(35)38)33-24-25(27(37)26(24)36)34-28(31(3,4)5)22-12-7-15(2)41-22/h7-13,28,33-34H,6,14H2,1-5H3,(H,39,40)/t28-/m0/s1
InChIKeyCFQWEBDGYBZLKY-NDEPHWFRSA-N
MW576.05 g/mol
LogP6.20
Rot. Bonds8

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-ethylbenzoic 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-ethylbenzoic acid (PubChem CID 129155160) 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-ethylbenzoic 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-ethylbenzoic acid
PubChem CID129155160
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-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)c(N2Cc3c(Cl)ccc(Nc4c(N[C@@H](c5ccc(C)o5)C(C)(C)C)c(=O)c4=O)c3C2=O)c1
InChIInChI=1S/C31H30ClN3O6/c1-6-16-8-9-17(30(39)40)21(13-16)35-14-18-19(32)10-11-20(23(18)29(35)38)33-24-25(27(37)26(24)36)34-28(31(3,4)5)22-12-7-15(2)41-22/h7-13,28,33-34H,6,14H2,1-5H3,(H,39,40)/t28-/m0/s1
InChIKeyCFQWEBDGYBZLKY-NDEPHWFRSA-N
XLogP6.20
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.05
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-ethylbenzoic 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-ethylbenzoic acid (CID 129155160) 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-ethylbenzoic 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-ethylbenzoic 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-ethylbenzoic acid is CCc1ccc(C(=O)O)c(N2Cc3c(Cl)ccc(Nc4c(N[C@@H](c5ccc(C)o5)C(C)(C)C)c(=O)c4=O)c3C2=O)c1.
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-ethylbenzoic acid?
The InChIKey is CFQWEBDGYBZLKY-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30ClN3O6/c1-6-16-8-9-17(30(39)40)21(13-16)35-14-18-19(32)10-11-20(23(18)29(35)38)33-24-25(27(37)26(24)36)34-28(31(3,4)5)22-12-7-15(2)41-22/h7-13,28,33-34H,6,14H2,1-5H3,(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-ethylbenzoic 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-ethylbenzoic acid has a molecular weight of 576.05 g/mol, XLogP of 6.20, 8 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-ethylbenzoic acid is sourced from PubChem (CID 129155160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).