4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C36H47F3N8O12 — CID 155886120

About 4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155886120) has the molecular formula C36H47F3N8O12 and a molecular weight of 840.81 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 155886120
• Molecular Formula: C36H47F3N8O12
• Molecular Weight: 840.81 g/mol
• Exact Mass: 840.33
• IUPAC Name: 4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CC(NC(=O)C(C)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H46N8O10.C2HF3O2/c1-19(2)17-26(40-30(46)20(3)37-31(47)24(35)13-16-29(44)45)33(49)41-27(18-21-7-5-4-6-8-21)34(50)39-25(14-15-28(36)43)32(48)38-22-9-11-23(12-10-22)42(51)52;3-2(4,5)1(6)7/h4-12,19-20,24-27H,13-18,35H2,1-3H3,(H2,36,43)(H,37,47)(H,38,48)(H,39,50)(H,40,46)(H,41,49)(H,44,45);(H,6,7)
• InChIKey: WVOOAVQMUHPGON-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 332.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.81
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 155886120) is 4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is CC(C)CC(NC(=O)C(C)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WVOOAVQMUHPGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8O10.C2HF3O2/c1-19(2)17-26(40-30(46)20(3)37-31(47)24(35)13-16-29(44)45)33(49)41-27(18-21-7-5-4-6-8-21)34(50)39-25(14-15-28(36)43)32(48)38-22-9-11-23(12-10-22)42(51)52;3-2(4,5)1(6)7/h4-12,19-20,24-27H,13-18,35H2,1-3H3,(H2,36,43)(H,37,47)(H,38,48)(H,39,50)(H,40,46)(H,41,49)(H,44,45);(H,6,7).

What are the key properties of 4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 840.81 g/mol, XLogP of 0.87, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155886120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).