(2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid

C26H26FN5O5 — CID 153425182

About (2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid

(2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid (PubChem CID 153425182) has the molecular formula C26H26FN5O5 and a molecular weight of 507.52 g/mol. Its IUPAC name is (2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
• PubChem CID: 153425182
• Molecular Formula: C26H26FN5O5
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.19
• IUPAC Name: (2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
• SMILES: NC(N)=NCCCC[C@H](NC(=O)C(=O)c1cc(F)ccc1NC(=O)c1ccc2ccccc2c1)C(=O)O
• InChI: InChI=1S/C26H26FN5O5/c27-18-10-11-20(31-23(34)17-9-8-15-5-1-2-6-16(15)13-17)19(14-18)22(33)24(35)32-21(25(36)37)7-3-4-12-30-26(28)29/h1-2,5-6,8-11,13-14,21H,3-4,7,12H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t21-/m0/s1
• InChIKey: LTOWCAZFDZWJLA-NRFANRHFSA-N
• XLogP: 2.43
• TPSA: 176.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid (CID 153425182) is (2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid is NC(N)=NCCCC[C@H](NC(=O)C(=O)c1cc(F)ccc1NC(=O)c1ccc2ccccc2c1)C(=O)O.

What is the InChIKey of (2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid?

The InChIKey is LTOWCAZFDZWJLA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26FN5O5/c27-18-10-11-20(31-23(34)17-9-8-15-5-1-2-6-16(15)13-17)19(14-18)22(33)24(35)32-21(25(36)37)7-3-4-12-30-26(28)29/h1-2,5-6,8-11,13-14,21H,3-4,7,12H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t21-/m0/s1.

What are the key properties of (2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid?

(2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid has a molecular weight of 507.52 g/mol, XLogP of 2.43, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid is sourced from PubChem (CID 153425182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).