(2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid

C52H45NO5 — CID 58718014

IUPAC(2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)c(CN(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c1
InChIInChI=1S/C52H45NO5/c1-52(2,3)46-31-32-48(58-51(57)44-29-25-42(26-30-44)39-17-11-6-12-18-39)45(34-46)35-53(49(54)43-27-23-41(24-28-43)38-15-9-5-10-16-38)47(50(55)56)33-36-19-21-40(22-20-36)37-13-7-4-8-14-37/h4-32,34,47H,33,35H2,1-3H3,(H,55,56)/t47-/m0/s1
InChIKeyCIMPOBVANSWGLV-MFERNQICSA-N
MW763.93 g/mol
LogP11.54
Rot. Bonds12

About (2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58718014) has the molecular formula C52H45NO5 and a molecular weight of 763.93 g/mol. Its IUPAC name is (2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID58718014
Molecular FormulaC52H45NO5
Molecular Weight763.93 g/mol
Exact Mass763.33
IUPAC Name(2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)c(CN(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c1
InChIInChI=1S/C52H45NO5/c1-52(2,3)46-31-32-48(58-51(57)44-29-25-42(26-30-44)39-17-11-6-12-18-39)45(34-46)35-53(49(54)43-27-23-41(24-28-43)38-15-9-5-10-16-38)47(50(55)56)33-36-19-21-40(22-20-36)37-13-7-4-8-14-37/h4-32,34,47H,33,35H2,1-3H3,(H,55,56)/t47-/m0/s1
InChIKeyCIMPOBVANSWGLV-MFERNQICSA-N
XLogP11.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.93
LogP ≤ 511.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58717737
benzamide;(4-tert-butyl-2-phenylphenyl) benzoate
CID 146420990
2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid
CID 58717700
(2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 11548993
(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid
CID 67333226
(2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717955
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744462
[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate
CID 71511931
(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717794
4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide
CID 4001654
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
CID 142862160
CID 142862160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid (CID 58718014) is (2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid is CC(C)(C)c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)c(CN(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is CIMPOBVANSWGLV-MFERNQICSA-N. The full InChI is InChI=1S/C52H45NO5/c1-52(2,3)46-31-32-48(58-51(57)44-29-25-42(26-30-44)39-17-11-6-12-18-39)45(34-46)35-53(49(54)43-27-23-41(24-28-43)38-15-9-5-10-16-38)47(50(55)56)33-36-19-21-40(22-20-36)37-13-7-4-8-14-37/h4-32,34,47H,33,35H2,1-3H3,(H,55,56)/t47-/m0/s1.
What are the key properties of (2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 763.93 g/mol, XLogP of 11.54, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58718014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).