4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

C51H66N4O12 — CID 157474297

IUPAC4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCC(=O)C(CCCCNC(=O)CCC(=O)O)NC(C)=O.CCC(=O)C(CCCCNC(=O)CCC(C)=O)NC(C)=O.Cc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C22H16O3.C15H26N2O4.C14H24N2O5/c1-13-7-9-17-19(11-13)24-20-12-14(2)8-10-18(20)22(17)16-6-4-3-5-15(16)21(23)25-22;1-4-14(20)13(17-12(3)19)7-5-6-10-16-15(21)9-8-11(2)18;1-3-12(18)11(16-10(2)17)6-4-5-9-15-13(19)7-8-14(20)21/h3-12H,1-2H3;13H,4-10H2,1-3H3,(H,16,21)(H,17,19);11H,3-9H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)
InChIKeyBVKDNYLRPIJMAJ-UHFFFAOYSA-N
MW927.10 g/mol
LogP6.62
Rot. Bonds22

About 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 157474297) has the molecular formula C51H66N4O12 and a molecular weight of 927.10 g/mol. Its IUPAC name is 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID157474297
Molecular FormulaC51H66N4O12
Molecular Weight927.10 g/mol
Exact Mass926.47
IUPAC Name4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCC(=O)C(CCCCNC(=O)CCC(=O)O)NC(C)=O.CCC(=O)C(CCCCNC(=O)CCC(C)=O)NC(C)=O.Cc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C22H16O3.C15H26N2O4.C14H24N2O5/c1-13-7-9-17-19(11-13)24-20-12-14(2)8-10-18(20)22(17)16-6-4-3-5-15(16)21(23)25-22;1-4-14(20)13(17-12(3)19)7-5-6-10-16-15(21)9-8-11(2)18;1-3-12(18)11(16-10(2)17)6-4-5-9-15-13(19)7-8-14(20)21/h3-12H,1-2H3;13H,4-10H2,1-3H3,(H,16,21)(H,17,19);11H,3-9H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)
InChIKeyBVKDNYLRPIJMAJ-UHFFFAOYSA-N
XLogP6.62
TPSA240.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.10
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 157474297) is 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCC(=O)C(CCCCNC(=O)CCC(=O)O)NC(C)=O.CCC(=O)C(CCCCNC(=O)CCC(C)=O)NC(C)=O.Cc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is BVKDNYLRPIJMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3.C15H26N2O4.C14H24N2O5/c1-13-7-9-17-19(11-13)24-20-12-14(2)8-10-18(20)22(17)16-6-4-3-5-15(16)21(23)25-22;1-4-14(20)13(17-12(3)19)7-5-6-10-16-15(21)9-8-11(2)18;1-3-12(18)11(16-10(2)17)6-4-5-9-15-13(19)7-8-14(20)21/h3-12H,1-2H3;13H,4-10H2,1-3H3,(H,16,21)(H,17,19);11H,3-9H2,1-2H3,(H,15,19)(H,16,17)(H,20,21).
What are the key properties of 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 927.10 g/mol, XLogP of 6.62, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 157474297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).