3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid

C39H42N2O7 — CID 76819125

IUPAC3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)C(C)c4ccccc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C39H42N2O7/c1-3-4-5-6-10-25-47-33-23-17-31(18-24-33)39(46)48-34-21-13-28(14-22-34)26-35(38(44)45)41-37(43)30-15-19-32(20-16-30)40-36(42)27(2)29-11-8-7-9-12-29/h7-9,11-24,27,35H,3-6,10,25-26H2,1-2H3,(H,40,42)(H,41,43)(H,44,45)
InChIKeyGWUUMULGBUMHNH-UHFFFAOYSA-N
MW650.77 g/mol
LogP7.42
Rot. Bonds17

About 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid

3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid (PubChem CID 76819125) has the molecular formula C39H42N2O7 and a molecular weight of 650.77 g/mol. Its IUPAC name is 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid
PubChem CID76819125
Molecular FormulaC39H42N2O7
Molecular Weight650.77 g/mol
Exact Mass650.30
IUPAC Name3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)C(C)c4ccccc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C39H42N2O7/c1-3-4-5-6-10-25-47-33-23-17-31(18-24-33)39(46)48-34-21-13-28(14-22-34)26-35(38(44)45)41-37(43)30-15-19-32(20-16-30)40-36(42)27(2)29-11-8-7-9-12-29/h7-9,11-24,27,35H,3-6,10,25-26H2,1-2H3,(H,40,42)(H,41,43)(H,44,45)
InChIKeyGWUUMULGBUMHNH-UHFFFAOYSA-N
XLogP7.42
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
CID 54764371
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid
CID 58545818
(2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545669
(2S)-2-[[4-[[2-(4-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58546018
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764455
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid
CID 54765070
(2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545596
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid
CID 54765072
(2S)-2-[[4-[[2-(4-cyanophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545912
(2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764375
3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid
CID 123662916

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid (CID 76819125) is 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)C(C)c4ccccc4)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid?
The InChIKey is GWUUMULGBUMHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O7/c1-3-4-5-6-10-25-47-33-23-17-31(18-24-33)39(46)48-34-21-13-28(14-22-34)26-35(38(44)45)41-37(43)30-15-19-32(20-16-30)40-36(42)27(2)29-11-8-7-9-12-29/h7-9,11-24,27,35H,3-6,10,25-26H2,1-2H3,(H,40,42)(H,41,43)(H,44,45).
What are the key properties of 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid?
3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid has a molecular weight of 650.77 g/mol, XLogP of 7.42, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 76819125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).