3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid

C26H33N3O6 — CID 70038521

IUPAC3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid
SMILESCC(C)C1C(C)CCCC1OCC(=O)Nc1cccc(NC(=O)Nc2ccc(C(=O)O)cc2O)c1
InChIInChI=1S/C26H33N3O6/c1-15(2)24-16(3)6-4-9-22(24)35-14-23(31)27-18-7-5-8-19(13-18)28-26(34)29-20-11-10-17(25(32)33)12-21(20)30/h5,7-8,10-13,15-16,22,24,30H,4,6,9,14H2,1-3H3,(H,27,31)(H,32,33)(H2,28,29,34)
InChIKeyFEIIHDVRFCOSGE-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.15
Rot. Bonds8

About 3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid

3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid (PubChem CID 70038521) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid
PubChem CID70038521
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid
SMILESCC(C)C1C(C)CCCC1OCC(=O)Nc1cccc(NC(=O)Nc2ccc(C(=O)O)cc2O)c1
InChIInChI=1S/C26H33N3O6/c1-15(2)24-16(3)6-4-9-22(24)35-14-23(31)27-18-7-5-8-19(13-18)28-26(34)29-20-11-10-17(25(32)33)12-21(20)30/h5,7-8,10-13,15-16,22,24,30H,4,6,9,14H2,1-3H3,(H,27,31)(H,32,33)(H2,28,29,34)
InChIKeyFEIIHDVRFCOSGE-UHFFFAOYSA-N
XLogP5.15
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid (CID 70038521) is 3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid is CC(C)C1C(C)CCCC1OCC(=O)Nc1cccc(NC(=O)Nc2ccc(C(=O)O)cc2O)c1.
What is the InChIKey of 3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid?
The InChIKey is FEIIHDVRFCOSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-15(2)24-16(3)6-4-9-22(24)35-14-23(31)27-18-7-5-8-19(13-18)28-26(34)29-20-11-10-17(25(32)33)12-21(20)30/h5,7-8,10-13,15-16,22,24,30H,4,6,9,14H2,1-3H3,(H,27,31)(H,32,33)(H2,28,29,34).
What are the key properties of 3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid?
3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid has a molecular weight of 483.57 g/mol, XLogP of 5.15, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 70038521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).