2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

C40H41N3O11 — CID 11828719

IUPAC2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(-c3ccccc3)c(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C40H41N3O11/c1-4-26-22-25(16-18-31(26)43(37(47)39(50)51)32-15-9-8-14-29(32)38(48)49)23-30(42-24(2)44)36(46)41-20-10-11-21-54-33-19-17-28(27-12-6-5-7-13-27)35(45)34(33)40(52)53-3/h5-9,12-19,22,30,45H,4,10-11,20-21,23H2,1-3H3,(H,41,46)(H,42,44)(H,48,49)(H,50,51)
InChIKeyMATPDXBXMLXXPY-UHFFFAOYSA-N
MW739.78 g/mol
LogP4.88
Rot. Bonds16

About 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 11828719) has the molecular formula C40H41N3O11 and a molecular weight of 739.78 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID11828719
Molecular FormulaC40H41N3O11
Molecular Weight739.78 g/mol
Exact Mass739.27
IUPAC Name2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(-c3ccccc3)c(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C40H41N3O11/c1-4-26-22-25(16-18-31(26)43(37(47)39(50)51)32-15-9-8-14-29(32)38(48)49)23-30(42-24(2)44)36(46)41-20-10-11-21-54-33-19-17-28(27-12-6-5-7-13-27)35(45)34(33)40(52)53-3/h5-9,12-19,22,30,45H,4,10-11,20-21,23H2,1-3H3,(H,41,46)(H,42,44)(H,48,49)(H,50,51)
InChIKeyMATPDXBXMLXXPY-UHFFFAOYSA-N
XLogP4.88
TPSA208.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.78
LogP ≤ 54.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 11828719) is 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(-c3ccccc3)c(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is MATPDXBXMLXXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O11/c1-4-26-22-25(16-18-31(26)43(37(47)39(50)51)32-15-9-8-14-29(32)38(48)49)23-30(42-24(2)44)36(46)41-20-10-11-21-54-33-19-17-28(27-12-6-5-7-13-27)35(45)34(33)40(52)53-3/h5-9,12-19,22,30,45H,4,10-11,20-21,23H2,1-3H3,(H,41,46)(H,42,44)(H,48,49)(H,50,51).
What are the key properties of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 739.78 g/mol, XLogP of 4.88, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 11828719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).