2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid

C34H35N3O13 — CID 22271894

IUPAC2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid
SMILESC=CCOC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCOCCOc1cccc(O)c1C(=O)OC
InChIInChI=1S/C34H35N3O13/c1-3-16-50-34(46)36-24(29(39)35-15-17-48-18-19-49-27-10-6-9-26(38)28(27)33(45)47-2)20-21-11-13-22(14-12-21)37(30(40)32(43)44)25-8-5-4-7-23(25)31(41)42/h3-14,24,38H,1,15-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)
InChIKeyXNGZNXOMBOBILN-UHFFFAOYSA-N
MW693.66 g/mol
LogP2.66
Rot. Bonds17

About 2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid

2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid (PubChem CID 22271894) has the molecular formula C34H35N3O13 and a molecular weight of 693.66 g/mol. Its IUPAC name is 2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid
PubChem CID22271894
Molecular FormulaC34H35N3O13
Molecular Weight693.66 g/mol
Exact Mass693.22
IUPAC Name2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid
SMILESC=CCOC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCOCCOc1cccc(O)c1C(=O)OC
InChIInChI=1S/C34H35N3O13/c1-3-16-50-34(46)36-24(29(39)35-15-17-48-18-19-49-27-10-6-9-26(38)28(27)33(45)47-2)20-21-11-13-22(14-12-21)37(30(40)32(43)44)25-8-5-4-7-23(25)31(41)42/h3-14,24,38H,1,15-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)
InChIKeyXNGZNXOMBOBILN-UHFFFAOYSA-N
XLogP2.66
TPSA227.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.66
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid
CID 10009886
2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid
CID 22271897
2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid
CID 10439239
2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid
CID 10211112
2-[4-[[acetyl-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylcarbamoyl]amino]methyl]-2-ethyl-N-oxaloanilino]benzoic acid
CID 73350411
2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid
CID 166000723
methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate
CID 70036054
N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide
CID 46211305
methyl 2-hydroxy-6-[4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoyl]amino]butoxy]benzoate
CID 58746718
methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate
CID 58746898
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid (CID 22271894) is 2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid is C=CCOC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCOCCOc1cccc(O)c1C(=O)OC.
What is the InChIKey of 2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid?
The InChIKey is XNGZNXOMBOBILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O13/c1-3-16-50-34(46)36-24(29(39)35-15-17-48-18-19-49-27-10-6-9-26(38)28(27)33(45)47-2)20-21-11-13-22(14-12-21)37(30(40)32(43)44)25-8-5-4-7-23(25)31(41)42/h3-14,24,38H,1,15-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44).
What are the key properties of 2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid?
2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid has a molecular weight of 693.66 g/mol, XLogP of 2.66, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 22271894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).