3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid

C92H88Br4Cl3F12IN20O17 — CID 160587985

About 3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid

3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 160587985) has the molecular formula C92H88Br4Cl3F12IN20O17 and a molecular weight of 2526.69 g/mol. Its IUPAC name is 3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 160587985
• Molecular Formula: C92H88Br4Cl3F12IN20O17
• Molecular Weight: 2526.69 g/mol
• Exact Mass: 2520.13
• IUPAC Name: 3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1.O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1)c1cc(Cl)cc(Br)c1.O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1.O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1)c1cc(I)cc(Br)c1O
• InChI: InChI=1S/C23H22Br2F3N5O4.C23H22BrClF3N5O4.C23H22BrF3IN5O5.C23H22Cl2F3N5O4/c2*24-15-5-12(6-16(25)9-15)18(10-20(35)36)33-19(34)11-31-21(37)13-4-14(23(26,27)28)8-17(7-13)32-22-29-2-1-3-30-22;24-16-8-13(28)7-15(20(16)37)17(9-19(35)36)33-18(34)10-31-21(38)11-4-12(23(25,26)27)6-14(5-11)32-22-29-2-1-3-30-22;24-15-5-12(6-16(25)9-15)18(10-20(35)36)33-19(34)11-31-21(37)13-4-14(23(26,27)28)8-17(7-13)32-22-29-2-1-3-30-22/h2*4-9,18H,1-3,10-11H2,(H,31,37)(H,33,34)(H,35,36)(H2,29,30,32);4-8,17,37H,1-3,9-10H2,(H,31,38)(H,33,34)(H,35,36)(H2,29,30,32);4-9,18H,1-3,10-11H2,(H,31,37)(H,33,34)(H,35,36)(H2,29,30,32)
• InChIKey: RCQGAKOHPZVFRN-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 547.91 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2526.69
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (CID 160587985) is 3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1.O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1)c1cc(Cl)cc(Br)c1.O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1.O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCCN2)cc(C(F)(F)F)c1)c1cc(I)cc(Br)c1O.

What is the InChIKey of 3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is RCQGAKOHPZVFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2F3N5O4.C23H22BrClF3N5O4.C23H22BrF3IN5O5.C23H22Cl2F3N5O4/c2*24-15-5-12(6-16(25)9-15)18(10-20(35)36)33-19(34)11-31-21(37)13-4-14(23(26,27)28)8-17(7-13)32-22-29-2-1-3-30-22;24-16-8-13(28)7-15(20(16)37)17(9-19(35)36)33-18(34)10-31-21(38)11-4-12(23(25,26)27)6-14(5-11)32-22-29-2-1-3-30-22;24-15-5-12(6-16(25)9-15)18(10-20(35)36)33-19(34)11-31-21(37)13-4-14(23(26,27)28)8-17(7-13)32-22-29-2-1-3-30-22/h2*4-9,18H,1-3,10-11H2,(H,31,37)(H,33,34)(H,35,36)(H2,29,30,32);4-8,17,37H,1-3,9-10H2,(H,31,38)(H,33,34)(H,35,36)(H2,29,30,32);4-9,18H,1-3,10-11H2,(H,31,37)(H,33,34)(H,35,36)(H2,29,30,32).

What are the key properties of 3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?

3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 2526.69 g/mol, XLogP of 15.43, 32 rotatable bonds, 21 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 160587985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).