[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide

C37H57IN4O2 — CID 25198995

About [(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide

[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide (PubChem CID 25198995) has the molecular formula C37H57IN4O2 and a molecular weight of 716.79 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
• PubChem CID: 25198995
• Molecular Formula: C37H57IN4O2
• Molecular Weight: 716.79 g/mol
• Exact Mass: 716.35
• IUPAC Name: [(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
• SMILES: CCCCCCCCCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)[N+](C)(C)C.[I-]
• InChI: InChI=1S/C37H56N4O2.HI/c1-5-6-7-8-9-10-11-12-13-14-15-21-26-38-36(42)34(28-31-29-39-33-25-20-19-24-32(31)33)40-37(43)35(41(2,3)4)27-30-22-17-16-18-23-30;/h16-20,22-25,29,34-35,39H,5-15,21,26-28H2,1-4H3,(H-,38,40,42,43);1H/t34-,35-;/m0./s1
• InChIKey: ZNMGZKFHHIXUIF-WDAFUDAASA-N
• XLogP: 4.33
• TPSA: 73.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.79
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide?

The IUPAC name of [(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide (CID 25198995) is [(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide.

What is the SMILES notation for [(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide?

The canonical SMILES for [(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide is CCCCCCCCCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)[N+](C)(C)C.[I-].

What is the InChIKey of [(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide?

The InChIKey is ZNMGZKFHHIXUIF-WDAFUDAASA-N. The full InChI is InChI=1S/C37H56N4O2.HI/c1-5-6-7-8-9-10-11-12-13-14-15-21-26-38-36(42)34(28-31-29-39-33-25-20-19-24-32(31)33)40-37(43)35(41(2,3)4)27-30-22-17-16-18-23-30;/h16-20,22-25,29,34-35,39H,5-15,21,26-28H2,1-4H3,(H-,38,40,42,43);1H/t34-,35-;/m0./s1.

What are the key properties of [(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide?

[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide has a molecular weight of 716.79 g/mol, XLogP of 4.33, 21 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide is sourced from PubChem (CID 25198995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).