3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid

C32H31Cl2F3N6O6 — CID 143812013

About 3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid

3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid (PubChem CID 143812013) has the molecular formula C32H31Cl2F3N6O6 and a molecular weight of 723.54 g/mol. Its IUPAC name is 3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid
• PubChem CID: 143812013
• Molecular Formula: C32H31Cl2F3N6O6
• Molecular Weight: 723.54 g/mol
• Exact Mass: 722.16
• IUPAC Name: 3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid
• SMILES: [H]/N=C(\CC(=O)O)C1CCCN(C(=O)C(C)NC(=O)c2cnc3n2[C@](C)(Cc2ccc(OC(F)(F)F)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)C1
• InChI: InChI=1S/C32H31Cl2F3N6O6/c1-17(28(47)41-9-3-4-19(16-41)24(38)13-26(44)45)40-27(46)25-15-39-30-42(22-11-20(33)10-21(34)12-22)29(48)31(2,43(25)30)14-18-5-7-23(8-6-18)49-32(35,36)37/h5-8,10-12,15,17,19,38H,3-4,9,13-14,16H2,1-2H3,(H,40,46)(H,44,45)/b38-24+/t17?,19?,31-/m1/s1
• InChIKey: KOMBTVVEKVHMNG-BJLLRKSGSA-N
• XLogP: 5.58
• TPSA: 157.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.54
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid?

The IUPAC name of 3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid (CID 143812013) is 3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid.

What is the SMILES notation for 3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid?

The canonical SMILES for 3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid is [H]/N=C(\CC(=O)O)C1CCCN(C(=O)C(C)NC(=O)c2cnc3n2[C@](C)(Cc2ccc(OC(F)(F)F)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)C1.

What is the InChIKey of 3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid?

The InChIKey is KOMBTVVEKVHMNG-BJLLRKSGSA-N. The full InChI is InChI=1S/C32H31Cl2F3N6O6/c1-17(28(47)41-9-3-4-19(16-41)24(38)13-26(44)45)40-27(46)25-15-39-30-42(22-11-20(33)10-21(34)12-22)29(48)31(2,43(25)30)14-18-5-7-23(8-6-18)49-32(35,36)37/h5-8,10-12,15,17,19,38H,3-4,9,13-14,16H2,1-2H3,(H,40,46)(H,44,45)/b38-24+/t17?,19?,31-/m1/s1.

What are the key properties of 3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid?

3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid has a molecular weight of 723.54 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]piperidin-3-yl]-3-iminopropanoic acid is sourced from PubChem (CID 143812013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).