(2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid

C40H33F3N2O4 — CID 142862153

About (2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid

(2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid (PubChem CID 142862153) has the molecular formula C40H33F3N2O4 and a molecular weight of 662.71 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid
• PubChem CID: 142862153
• Molecular Formula: C40H33F3N2O4
• Molecular Weight: 662.71 g/mol
• Exact Mass: 662.24
• IUPAC Name: (2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N[C@@H](Cc2ccc(-c3c#cccc3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C40H33F3N2O4/c1-39(2,3)31-19-16-28(17-20-31)36(46)44-34-21-18-30(29-10-7-11-32(23-29)40(41,42)43)24-33(34)37(47)45-35(38(48)49)22-25-12-14-27(15-13-25)26-8-5-4-6-9-26/h4-5,7-8,10-21,23-24,35H,22H2,1-3H3,(H,44,46)(H,45,47)(H,48,49)/t35-/m0/s1
• InChIKey: DRFGMZQOENVDJZ-DHUJRADRSA-N
• XLogP: 8.62
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.71
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid (CID 142862153) is (2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid is CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N[C@@H](Cc2ccc(-c3c#cccc3)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid?

The InChIKey is DRFGMZQOENVDJZ-DHUJRADRSA-N. The full InChI is InChI=1S/C40H33F3N2O4/c1-39(2,3)31-19-16-28(17-20-31)36(46)44-34-21-18-30(29-10-7-11-32(23-29)40(41,42)43)24-33(34)37(47)45-35(38(48)49)22-25-12-14-27(15-13-25)26-8-5-4-6-9-26/h4-5,7-8,10-21,23-24,35H,22H2,1-3H3,(H,44,46)(H,45,47)(H,48,49)/t35-/m0/s1.

What are the key properties of (2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid?

(2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid has a molecular weight of 662.71 g/mol, XLogP of 8.62, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid is sourced from PubChem (CID 142862153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).