5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C31H28N2O7 — CID 21135138

IUPAC5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC#CCNC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C31H28N2O7/c1-2-3-14-32-28(36)7-5-4-6-15-33-30(37)19-8-11-22(25(16-19)31(38)39)29-23-12-9-20(34)17-26(23)40-27-18-21(35)10-13-24(27)29/h8-13,16-18,34H,4-7,14-15H2,1H3,(H,32,36)(H,33,37)(H,38,39)
InChIKeyLUXHFZHZJIFJPL-UHFFFAOYSA-N
MW540.57 g/mol
LogP4.40
Rot. Bonds10

About 5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 21135138) has the molecular formula C31H28N2O7 and a molecular weight of 540.57 g/mol. Its IUPAC name is 5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID21135138
Molecular FormulaC31H28N2O7
Molecular Weight540.57 g/mol
Exact Mass540.19
IUPAC Name5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC#CCNC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C31H28N2O7/c1-2-3-14-32-28(36)7-5-4-6-15-33-30(37)19-8-11-22(25(16-19)31(38)39)29-23-12-9-20(34)17-26(23)40-27-18-21(35)10-13-24(27)29/h8-13,16-18,34H,4-7,14-15H2,1H3,(H,32,36)(H,33,37)(H,38,39)
InChIKeyLUXHFZHZJIFJPL-UHFFFAOYSA-N
XLogP4.40
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 21135138) is 5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC#CCNC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is LUXHFZHZJIFJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O7/c1-2-3-14-32-28(36)7-5-4-6-15-33-30(37)19-8-11-22(25(16-19)31(38)39)29-23-12-9-20(34)17-26(23)40-27-18-21(35)10-13-24(27)29/h8-13,16-18,34H,4-7,14-15H2,1H3,(H,32,36)(H,33,37)(H,38,39).
What are the key properties of 5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 540.57 g/mol, XLogP of 4.40, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 21135138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).