(2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid

C39H42N2O7 — CID 58545759

IUPAC(2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc([C@H](NC(=O)c3ccc(NC(=O)Cc4ccc(CC)cc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C39H42N2O7/c1-3-5-6-7-8-25-47-33-21-17-31(18-22-33)39(46)48-34-23-15-29(16-24-34)36(38(44)45)41-37(43)30-13-19-32(20-14-30)40-35(42)26-28-11-9-27(4-2)10-12-28/h9-24,36H,3-8,25-26H2,1-2H3,(H,40,42)(H,41,43)(H,44,45)/t36-/m0/s1
InChIKeyFWSOCXLQQVCZGY-BHVANESWSA-N
MW650.77 g/mol
LogP7.55
Rot. Bonds17

About (2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid

(2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid (PubChem CID 58545759) has the molecular formula C39H42N2O7 and a molecular weight of 650.77 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid
PubChem CID58545759
Molecular FormulaC39H42N2O7
Molecular Weight650.77 g/mol
Exact Mass650.30
IUPAC Name(2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc([C@H](NC(=O)c3ccc(NC(=O)Cc4ccc(CC)cc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C39H42N2O7/c1-3-5-6-7-8-25-47-33-21-17-31(18-22-33)39(46)48-34-23-15-29(16-24-34)36(38(44)45)41-37(43)30-13-19-32(20-14-30)40-35(42)26-28-11-9-27(4-2)10-12-28/h9-24,36H,3-8,25-26H2,1-2H3,(H,40,42)(H,41,43)(H,44,45)/t36-/m0/s1
InChIKeyFWSOCXLQQVCZGY-BHVANESWSA-N
XLogP7.55
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 ≤ 57.55
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'}

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Related Compounds

(2S)-2-[[4-[[2-(4-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58546018
(2S)-2-[[4-[[2-(4-cyanophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545912
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154
[4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58545598
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid
CID 54765072
2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid
CID 159374547
2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid
CID 76818980
(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545778
(2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545596
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
CID 102213434
3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid
CID 76819125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid?
The IUPAC name of (2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid (CID 58545759) is (2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid.
What is the SMILES notation for (2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid?
The canonical SMILES for (2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc([C@H](NC(=O)c3ccc(NC(=O)Cc4ccc(CC)cc4)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid?
The InChIKey is FWSOCXLQQVCZGY-BHVANESWSA-N. The full InChI is InChI=1S/C39H42N2O7/c1-3-5-6-7-8-25-47-33-21-17-31(18-22-33)39(46)48-34-23-15-29(16-24-34)36(38(44)45)41-37(43)30-13-19-32(20-14-30)40-35(42)26-28-11-9-27(4-2)10-12-28/h9-24,36H,3-8,25-26H2,1-2H3,(H,40,42)(H,41,43)(H,44,45)/t36-/m0/s1.
What are the key properties of (2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid?
(2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid has a molecular weight of 650.77 g/mol, XLogP of 7.55, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid is sourced from PubChem (CID 58545759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).