3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

C28H30N4O5 — CID 21476263

IUPAC3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESCN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIInChI=1S/C28H30N4O5/c1-31-21-7-2-3-8-22(21)32(28-13-16-9-17(14-28)11-18(10-16)15-28)25(34)23(24(31)33)30-27(37)29-20-6-4-5-19(12-20)26(35)36/h2-8,12,16-18,23H,9-11,13-15H2,1H3,(H,35,36)(H2,29,30,37)
InChIKeyFIQKJBTULAJGOJ-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.85
Rot. Bonds4

About 3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 21476263) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
PubChem CID21476263
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESCN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIInChI=1S/C28H30N4O5/c1-31-21-7-2-3-8-22(21)32(28-13-16-9-17(14-28)11-18(10-16)15-28)25(34)23(24(31)33)30-27(37)29-20-6-4-5-19(12-20)26(35)36/h2-8,12,16-18,23H,9-11,13-15H2,1H3,(H,35,36)(H2,29,30,37)
InChIKeyFIQKJBTULAJGOJ-UHFFFAOYSA-N
XLogP3.85
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid (CID 21476263) is 3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid is CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(C23CC4CC(CC(C4)C2)C3)c2ccccc21.
What is the InChIKey of 3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The InChIKey is FIQKJBTULAJGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-31-21-7-2-3-8-22(21)32(28-13-16-9-17(14-28)11-18(10-16)15-28)25(34)23(24(31)33)30-27(37)29-20-6-4-5-19(12-20)26(35)36/h2-8,12,16-18,23H,9-11,13-15H2,1H3,(H,35,36)(H2,29,30,37).
What are the key properties of 3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 502.57 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 21476263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).