(2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid

C18H20F3N5O6 — CID 42639669

About (2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid

(2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 42639669) has the molecular formula C18H20F3N5O6 and a molecular weight of 459.38 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 42639669
• Molecular Formula: C18H20F3N5O6
• Molecular Weight: 459.38 g/mol
• Exact Mass: 459.14
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=NCCC[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H19N5O4.C2HF3O2/c17-16(18)19-7-3-6-12(15(24)25)21-14(23)13(22)10-8-20-11-5-2-1-4-9(10)11;3-2(4,5)1(6)7/h1-2,4-5,8,12,20H,3,6-7H2,(H,21,23)(H,24,25)(H4,17,18,19);(H,6,7)/t12-;/m1./s1
• InChIKey: OLFLHQUGLQKVLA-UTONKHPSSA-N
• XLogP: 0.61
• TPSA: 200.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.38
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	6
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 (2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid (CID 42639669) is (2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCC[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is OLFLHQUGLQKVLA-UTONKHPSSA-N. The full InChI is InChI=1S/C16H19N5O4.C2HF3O2/c17-16(18)19-7-3-6-12(15(24)25)21-14(23)13(22)10-8-20-11-5-2-1-4-9(10)11;3-2(4,5)1(6)7/h1-2,4-5,8,12,20H,3,6-7H2,(H,21,23)(H,24,25)(H4,17,18,19);(H,6,7)/t12-;/m1./s1.

What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid?

(2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 459.38 g/mol, XLogP of 0.61, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 42639669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).