(2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid

C34H25F6N3O6 — CID 102122767

IUPAC(2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)c1ccc(C(=O)Nc2cc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c2)cc1
InChIInChI=1S/C34H25F6N3O6/c1-18(44)20-7-9-21(10-8-20)29(45)41-26-14-23(31(47)43-28(32(48)49)11-19-5-3-2-4-6-19)15-27(17-26)42-30(46)22-12-24(33(35,36)37)16-25(13-22)34(38,39)40/h2-10,12-17,28H,11H2,1H3,(H,41,45)(H,42,46)(H,43,47)(H,48,49)/t28-/m0/s1
InChIKeyILGJNXSWLBXVQO-NDEPHWFRSA-N
MW685.58 g/mol
LogP6.86
Rot. Bonds10

About (2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 102122767) has the molecular formula C34H25F6N3O6 and a molecular weight of 685.58 g/mol. Its IUPAC name is (2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID102122767
Molecular FormulaC34H25F6N3O6
Molecular Weight685.58 g/mol
Exact Mass685.16
IUPAC Name(2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)c1ccc(C(=O)Nc2cc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c2)cc1
InChIInChI=1S/C34H25F6N3O6/c1-18(44)20-7-9-21(10-8-20)29(45)41-26-14-23(31(47)43-28(32(48)49)11-19-5-3-2-4-6-19)15-27(17-26)42-30(46)22-12-24(33(35,36)37)16-25(13-22)34(38,39)40/h2-10,12-17,28H,11H2,1H3,(H,41,45)(H,42,46)(H,43,47)(H,48,49)/t28-/m0/s1
InChIKeyILGJNXSWLBXVQO-NDEPHWFRSA-N
XLogP6.86
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.58
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
N-(3-acetylphenyl)-4-(trifluoromethyl)benzamide
CID 7770720
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid (CID 102122767) is (2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid is CC(=O)c1ccc(C(=O)Nc2cc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c2)cc1.
What is the InChIKey of (2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ILGJNXSWLBXVQO-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H25F6N3O6/c1-18(44)20-7-9-21(10-8-20)29(45)41-26-14-23(31(47)43-28(32(48)49)11-19-5-3-2-4-6-19)15-27(17-26)42-30(46)22-12-24(33(35,36)37)16-25(13-22)34(38,39)40/h2-10,12-17,28H,11H2,1H3,(H,41,45)(H,42,46)(H,43,47)(H,48,49)/t28-/m0/s1.
What are the key properties of (2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 685.58 g/mol, XLogP of 6.86, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 102122767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).