3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C21H22N4O5 — CID 58736389

IUPAC3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1cc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)on1
InChIInChI=1S/C21H22N4O5/c1-10-9-14(30-24-10)15(11-7-8-11)23-17-16(19(27)20(17)28)22-13-6-4-5-12(18(13)26)21(29)25(2)3/h4-6,9,11,15,22-23,26H,7-8H2,1-3H3/t15-/m1/s1
InChIKeyCEMMQYZEISREMK-OAHLLOKOSA-N
MW410.43 g/mol
LogP2.29
Rot. Bonds7

About 3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 58736389) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID58736389
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1cc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)on1
InChIInChI=1S/C21H22N4O5/c1-10-9-14(30-24-10)15(11-7-8-11)23-17-16(19(27)20(17)28)22-13-6-4-5-12(18(13)26)21(29)25(2)3/h4-6,9,11,15,22-23,26H,7-8H2,1-3H3/t15-/m1/s1
InChIKeyCEMMQYZEISREMK-OAHLLOKOSA-N
XLogP2.29
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 58736389) is 3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1cc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)on1.
What is the InChIKey of 3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is CEMMQYZEISREMK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-10-9-14(30-24-10)15(11-7-8-11)23-17-16(19(27)20(17)28)22-13-6-4-5-12(18(13)26)21(29)25(2)3/h4-6,9,11,15,22-23,26H,7-8H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 410.43 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 58736389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).