4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid

C28H31N3O6 — CID 68953402

IUPAC4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid
SMILESO=C(O)CCCN(C(=O)C(=O)c1c[nH]c2ccccc12)C(C(=O)Nc1cccc(O)c1)C1CCCCC1
InChIInChI=1S/C28H31N3O6/c32-20-11-6-10-19(16-20)30-27(36)25(18-8-2-1-3-9-18)31(15-7-14-24(33)34)28(37)26(35)22-17-29-23-13-5-4-12-21(22)23/h4-6,10-13,16-18,25,29,32H,1-3,7-9,14-15H2,(H,30,36)(H,33,34)
InChIKeyALBXJZLEEOXSEZ-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.34
Rot. Bonds10

About 4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid

4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid (PubChem CID 68953402) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid
PubChem CID68953402
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid
SMILESO=C(O)CCCN(C(=O)C(=O)c1c[nH]c2ccccc12)C(C(=O)Nc1cccc(O)c1)C1CCCCC1
InChIInChI=1S/C28H31N3O6/c32-20-11-6-10-19(16-20)30-27(36)25(18-8-2-1-3-9-18)31(15-7-14-24(33)34)28(37)26(35)22-17-29-23-13-5-4-12-21(22)23/h4-6,10-13,16-18,25,29,32H,1-3,7-9,14-15H2,(H,30,36)(H,33,34)
InChIKeyALBXJZLEEOXSEZ-UHFFFAOYSA-N
XLogP4.34
TPSA139.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid?
The IUPAC name of 4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid (CID 68953402) is 4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid is O=C(O)CCCN(C(=O)C(=O)c1c[nH]c2ccccc12)C(C(=O)Nc1cccc(O)c1)C1CCCCC1.
What is the InChIKey of 4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid?
The InChIKey is ALBXJZLEEOXSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c32-20-11-6-10-19(16-20)30-27(36)25(18-8-2-1-3-9-18)31(15-7-14-24(33)34)28(37)26(35)22-17-29-23-13-5-4-12-21(22)23/h4-6,10-13,16-18,25,29,32H,1-3,7-9,14-15H2,(H,30,36)(H,33,34).
What are the key properties of 4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid?
4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid has a molecular weight of 505.57 g/mol, XLogP of 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclohexyl-2-(3-hydroxyanilino)-2-oxoethyl]-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanoic acid is sourced from PubChem (CID 68953402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).