(2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid

C31H29F3N4O5S — CID 86622191

About (2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid

(2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 86622191) has the molecular formula C31H29F3N4O5S and a molecular weight of 626.66 g/mol. Its IUPAC name is (2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 86622191
• Molecular Formula: C31H29F3N4O5S
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.18
• IUPAC Name: (2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: N/C(=N\CCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O)c1ccccn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H28N4O3S.C2HF3O2/c30-27(22-14-7-8-18-31-22)32-19-9-15-23(29(35)36)33-28(34)25-17-16-24(37-25)26(20-10-3-1-4-11-20)21-12-5-2-6-13-21;3-2(4,5)1(6)7/h1-8,10-14,16-18,23,26H,9,15,19H2,(H2,30,32)(H,33,34)(H,35,36);(H,6,7)/t23-;/m0./s1
• InChIKey: VPRYBRPJRIEXKH-BQAIUKQQSA-N
• XLogP: 5.33
• TPSA: 154.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid (CID 86622191) is (2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid is N/C(=N\CCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O)c1ccccn1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VPRYBRPJRIEXKH-BQAIUKQQSA-N. The full InChI is InChI=1S/C29H28N4O3S.C2HF3O2/c30-27(22-14-7-8-18-31-22)32-19-9-15-23(29(35)36)33-28(34)25-17-16-24(37-25)26(20-10-3-1-4-11-20)21-12-5-2-6-13-21;3-2(4,5)1(6)7/h1-8,10-14,16-18,23,26H,9,15,19H2,(H2,30,32)(H,33,34)(H,35,36);(H,6,7)/t23-;/m0./s1.

What are the key properties of (2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?

(2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 626.66 g/mol, XLogP of 5.33, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86622191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).