(2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid

C16H19N5O5 — CID 42639668

About (2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid (PubChem CID 42639668) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid
• PubChem CID: 42639668
• Molecular Formula: C16H19N5O5
• Molecular Weight: 361.36 g/mol
• Exact Mass: 361.14
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)C(=O)c1c[nH]c2cc(O)ccc12)C(=O)O
• InChI: InChI=1S/C16H19N5O5/c17-16(18)19-5-1-2-11(15(25)26)21-14(24)13(23)10-7-20-12-6-8(22)3-4-9(10)12/h3-4,6-7,11,20,22H,1-2,5H2,(H,21,24)(H,25,26)(H4,17,18,19)/t11-/m0/s1
• InChIKey: QVSCVARRYSXBKH-NSHDSACASA-N
• XLogP: -0.32
• TPSA: 183.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.36
LogP ≤ 5	-0.32
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 (2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid (CID 42639668) is (2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)C(=O)c1c[nH]c2cc(O)ccc12)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid?

The InChIKey is QVSCVARRYSXBKH-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N5O5/c17-16(18)19-5-1-2-11(15(25)26)21-14(24)13(23)10-7-20-12-6-8(22)3-4-9(10)12/h3-4,6-7,11,20,22H,1-2,5H2,(H,21,24)(H,25,26)(H4,17,18,19)/t11-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid has a molecular weight of 361.36 g/mol, XLogP of -0.32, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid is sourced from PubChem (CID 42639668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).