3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C24H29N3O5 — CID 10343142

IUPAC3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)(C)C)co1
InChIInChI=1S/C24H29N3O5/c1-7-15(17-11-13(12-32-17)24(2,3)4)25-18-19(22(30)21(18)29)26-16-10-8-9-14(20(16)28)23(31)27(5)6/h8-12,15,25-26,28H,7H2,1-6H3/t15-/m1/s1
InChIKeyDCVPTCRKYYMBDG-OAHLLOKOSA-N
MW439.51 g/mol
LogP3.89
Rot. Bonds7

About 3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 10343142) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID10343142
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)(C)C)co1
InChIInChI=1S/C24H29N3O5/c1-7-15(17-11-13(12-32-17)24(2,3)4)25-18-19(22(30)21(18)29)26-16-10-8-9-14(20(16)28)23(31)27(5)6/h8-12,15,25-26,28H,7H2,1-6H3/t15-/m1/s1
InChIKeyDCVPTCRKYYMBDG-OAHLLOKOSA-N
XLogP3.89
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 10343142) is 3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)(C)C)co1.
What is the InChIKey of 3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is DCVPTCRKYYMBDG-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-7-15(17-11-13(12-32-17)24(2,3)4)25-18-19(22(30)21(18)29)26-16-10-8-9-14(20(16)28)23(31)27(5)6/h8-12,15,25-26,28H,7H2,1-6H3/t15-/m1/s1.
What are the key properties of 3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 439.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(1R)-1-(4-tert-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 10343142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).