[(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate

C29H36FN3O4 — CID 177021358

About [(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate

[(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate (PubChem CID 177021358) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is [(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate.

Molecular Properties

• Compound Name: [(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate
• PubChem CID: 177021358
• Molecular Formula: C29H36FN3O4
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: [(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate
• SMILES: C[C@H](COC(=O)[C@@H](N)CCCCN)NC(=O)c1ccc2c(Oc3ccc(C(C)(C)F)cc3)cccc2c1
• InChI: InChI=1S/C29H36FN3O4/c1-19(18-36-28(35)25(32)8-4-5-16-31)33-27(34)21-10-15-24-20(17-21)7-6-9-26(24)37-23-13-11-22(12-14-23)29(2,3)30/h6-7,9-15,17,19,25H,4-5,8,16,18,31-32H2,1-3H3,(H,33,34)/t19-,25+/m1/s1
• InChIKey: ZNHQREMJGQQPAM-CLOONOSVSA-N
• XLogP: 4.95
• TPSA: 116.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate?

The IUPAC name of [(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate (CID 177021358) is [(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate.

What is the SMILES notation for [(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate?

The canonical SMILES for [(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate is C[C@H](COC(=O)[C@@H](N)CCCCN)NC(=O)c1ccc2c(Oc3ccc(C(C)(C)F)cc3)cccc2c1.

What is the InChIKey of [(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate?

The InChIKey is ZNHQREMJGQQPAM-CLOONOSVSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-19(18-36-28(35)25(32)8-4-5-16-31)33-27(34)21-10-15-24-20(17-21)7-6-9-26(24)37-23-13-11-22(12-14-23)29(2,3)30/h6-7,9-15,17,19,25H,4-5,8,16,18,31-32H2,1-3H3,(H,33,34)/t19-,25+/m1/s1.

What are the key properties of [(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate?

[(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate has a molecular weight of 509.62 g/mol, XLogP of 4.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carbonyl]amino]propyl] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 177021358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).