propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate

C22H30IN7O4 — CID 89288717

About propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate

propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate (PubChem CID 89288717) has the molecular formula C22H30IN7O4 and a molecular weight of 583.43 g/mol. Its IUPAC name is propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
• PubChem CID: 89288717
• Molecular Formula: C22H30IN7O4
• Molecular Weight: 583.43 g/mol
• Exact Mass: 583.14
• IUPAC Name: propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
• SMILES: CC(C)OC(=O)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(I)c(N)nc2N)cc1
• InChI: InChI=1S/C22H30IN7O4/c1-13(2)34-16(31)10-12-33-15-8-6-14(7-9-15)5-3-4-11-27-22(26)30-21(32)17-19(24)29-20(25)18(23)28-17/h6-9,13H,3-5,10-12H2,1-2H3,(H4,24,25,29)(H3,26,27,30,32)
• InChIKey: NUVRKQMWPWBDJQ-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 180.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.43
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate?

The IUPAC name of propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate (CID 89288717) is propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate.

What is the SMILES notation for propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate?

The canonical SMILES for propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate is CC(C)OC(=O)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(I)c(N)nc2N)cc1.

What is the InChIKey of propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate?

The InChIKey is NUVRKQMWPWBDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30IN7O4/c1-13(2)34-16(31)10-12-33-15-8-6-14(7-9-15)5-3-4-11-27-22(26)30-21(32)17-19(24)29-20(25)18(23)28-17/h6-9,13H,3-5,10-12H2,1-2H3,(H4,24,25,29)(H3,26,27,30,32).

What are the key properties of propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate?

propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate has a molecular weight of 583.43 g/mol, XLogP of 2.03, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate is sourced from PubChem (CID 89288717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).