(2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid

C29H30F3N3O5 — CID 86622230

About (2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid

(2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 86622230) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is (2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 86622230
• Molecular Formula: C29H30F3N3O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: (2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: C/C(N)=N\CCC[C@H](NC(=O)c1cccc(C(c2ccccc2)c2ccccc2)c1)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29N3O3.C2HF3O2/c1-19(28)29-17-9-16-24(27(32)33)30-26(31)23-15-8-14-22(18-23)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21;3-2(4,5)1(6)7/h2-8,10-15,18,24-25H,9,16-17H2,1H3,(H2,28,29)(H,30,31)(H,32,33);(H,6,7)/t24-;/m0./s1
• InChIKey: ZXFUAFRERPBUBC-JIDHJSLPSA-N
• XLogP: 4.84
• TPSA: 142.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid (CID 86622230) is (2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid is C/C(N)=N\CCC[C@H](NC(=O)c1cccc(C(c2ccccc2)c2ccccc2)c1)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZXFUAFRERPBUBC-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H29N3O3.C2HF3O2/c1-19(28)29-17-9-16-24(27(32)33)30-26(31)23-15-8-14-22(18-23)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21;3-2(4,5)1(6)7/h2-8,10-15,18,24-25H,9,16-17H2,1H3,(H2,28,29)(H,30,31)(H,32,33);(H,6,7)/t24-;/m0./s1.

What are the key properties of (2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?

(2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 557.57 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86622230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).