2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid

C41H46N2O8 — CID 71488647

IUPAC2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H46N2O8/c1-3-4-5-6-7-8-9-26-50-36-24-16-33(17-25-36)41(48)51-37-22-12-31(13-23-37)28-43(29-39(45)46)40(47)32-14-18-34(19-15-32)42-38(44)27-30-10-20-35(49-2)21-11-30/h10-25H,3-9,26-29H2,1-2H3,(H,42,44)(H,45,46)
InChIKeyCDAKEGHTGXAOPN-UHFFFAOYSA-N
MW694.83 g/mol
LogP7.95
Rot. Bonds20

About 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid

2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid (PubChem CID 71488647) has the molecular formula C41H46N2O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
PubChem CID71488647
Molecular FormulaC41H46N2O8
Molecular Weight694.83 g/mol
Exact Mass694.33
IUPAC Name2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H46N2O8/c1-3-4-5-6-7-8-9-26-50-36-24-16-33(17-25-36)41(48)51-37-22-12-31(13-23-37)28-43(29-39(45)46)40(47)32-14-18-34(19-15-32)42-38(44)27-30-10-20-35(49-2)21-11-30/h10-25H,3-9,26-29H2,1-2H3,(H,42,44)(H,45,46)
InChIKeyCDAKEGHTGXAOPN-UHFFFAOYSA-N
XLogP7.95
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid
CID 89285069
2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89285168
2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 89284788
2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 71488717
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[2-methoxy-4-(trifluoromethoxy)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284779
2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid
CID 71488904
2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 71488792
[4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate
CID 130210156
2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284817
2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89284928
2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 160630602
2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid
CID 71488749

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid (CID 71488647) is 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?
The InChIKey is CDAKEGHTGXAOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O8/c1-3-4-5-6-7-8-9-26-50-36-24-16-33(17-25-36)41(48)51-37-22-12-31(13-23-37)28-43(29-39(45)46)40(47)32-14-18-34(19-15-32)42-38(44)27-30-10-20-35(49-2)21-11-30/h10-25H,3-9,26-29H2,1-2H3,(H,42,44)(H,45,46).
What are the key properties of 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?
2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid has a molecular weight of 694.83 g/mol, XLogP of 7.95, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71488647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).