3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid

C36H39F3N2O5 — CID 20742141

About 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742141) has the molecular formula C36H39F3N2O5 and a molecular weight of 636.71 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
• PubChem CID: 20742141
• Molecular Formula: C36H39F3N2O5
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.28
• IUPAC Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C36H39F3N2O5/c1-23(2)33(28-16-18-30(19-17-28)46-36(37,38)39)41-35(45)31(27-14-12-26(13-15-27)25-6-4-3-5-7-25)22-24-8-10-29(11-9-24)34(44)40-21-20-32(42)43/h6,8-19,23,31,33H,3-5,7,20-22H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)
• InChIKey: MCUVSVWBMQFVPQ-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742141) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid is CC(C)C(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The InChIKey is MCUVSVWBMQFVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N2O5/c1-23(2)33(28-16-18-30(19-17-28)46-36(37,38)39)41-35(45)31(27-14-12-26(13-15-27)25-6-4-3-5-7-25)22-24-8-10-29(11-9-24)34(44)40-21-20-32(42)43/h6,8-19,23,31,33H,3-5,7,20-22H2,1-2H3,(H,40,44)(H,41,45)(H,42,43).

What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 636.71 g/mol, XLogP of 7.59, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).