2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid

C33H35N3O11 — CID 73350411

IUPAC2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CN(C(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C33H35N3O11/c1-4-22-18-21(14-15-24(22)36(29(39)31(42)43)25-11-6-5-10-23(25)30(40)41)19-35(20(2)37)33(45)34-16-7-8-17-47-27-13-9-12-26(38)28(27)32(44)46-3/h5-6,9-15,18,38H,4,7-8,16-17,19H2,1-3H3,(H,34,45)(H,40,41)(H,42,43)
InChIKeyFIIWBWXTPJUZGG-UHFFFAOYSA-N
MW649.65 g/mol
LogP4.11
Rot. Bonds13

About 2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 73350411) has the molecular formula C33H35N3O11 and a molecular weight of 649.65 g/mol. Its IUPAC name is 2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID73350411
Molecular FormulaC33H35N3O11
Molecular Weight649.65 g/mol
Exact Mass649.23
IUPAC Name2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CN(C(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C33H35N3O11/c1-4-22-18-21(14-15-24(22)36(29(39)31(42)43)25-11-6-5-10-23(25)30(40)41)19-35(20(2)37)33(45)34-16-7-8-17-47-27-13-9-12-26(38)28(27)32(44)46-3/h5-6,9-15,18,38H,4,7-8,16-17,19H2,1-3H3,(H,34,45)(H,40,41)(H,42,43)
InChIKeyFIIWBWXTPJUZGG-UHFFFAOYSA-N
XLogP4.11
TPSA200.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.65
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid with MolForge

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Related Compounds

2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid
CID 10211112
2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid
CID 10009886
2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid
CID 22271894
2-[4-[(2S)-3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid
CID 10122761
2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid
CID 10439239
2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid
CID 166778603
2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid
CID 56663682
methyl 2-(3-aminooxypropoxy)-6-hydroxybenzoate
CID 141342760
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
2-(N-(2-ethoxy-2-oxoacetyl)-2-ethylanilino)benzoic acid
CID 11824034
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 73350411) is 2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CN(C(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is FIIWBWXTPJUZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O11/c1-4-22-18-21(14-15-24(22)36(29(39)31(42)43)25-11-6-5-10-23(25)30(40)41)19-35(20(2)37)33(45)34-16-7-8-17-47-27-13-9-12-26(38)28(27)32(44)46-3/h5-6,9-15,18,38H,4,7-8,16-17,19H2,1-3H3,(H,34,45)(H,40,41)(H,42,43).
What are the key properties of 2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 649.65 g/mol, XLogP of 4.11, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 73350411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).