cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate

C28H36CsN3O5S — CID 23680338

About cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate

cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate (PubChem CID 23680338) has the molecular formula C28H36CsN3O5S and a molecular weight of 659.58 g/mol. Its IUPAC name is cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate.

Molecular Properties

• Compound Name: cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
• PubChem CID: 23680338
• Molecular Formula: C28H36CsN3O5S
• Molecular Weight: 659.58 g/mol
• Exact Mass: 659.14
• IUPAC Name: cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
• SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CCc2c[nH]c3ccccc23)C(=O)[O-])cc1.[Cs+]
• InChI: InChI=1S/C28H37N3O5S.Cs/c1-20(2)19-31(37(35,36)23-14-11-21(3)12-15-23)26(28(33)34)10-6-7-17-29-27(32)16-13-22-18-30-25-9-5-4-8-24(22)25;/h4-5,8-9,11-12,14-15,18,20,26,30H,6-7,10,13,16-17,19H2,1-3H3,(H,29,32)(H,33,34);/q;+1/p-1/t26-;/m0./s1
• InChIKey: HQFIZFMPAVDUHQ-SNYZSRNZSA-M
• XLogP: 0.16
• TPSA: 122.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.58
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate?

The IUPAC name of cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate (CID 23680338) is cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate.

What is the SMILES notation for cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate?

The canonical SMILES for cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CCc2c[nH]c3ccccc23)C(=O)[O-])cc1.[Cs+].

What is the InChIKey of cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate?

The InChIKey is HQFIZFMPAVDUHQ-SNYZSRNZSA-M. The full InChI is InChI=1S/C28H37N3O5S.Cs/c1-20(2)19-31(37(35,36)23-14-11-21(3)12-15-23)26(28(33)34)10-6-7-17-29-27(32)16-13-22-18-30-25-9-5-4-8-24(22)25;/h4-5,8-9,11-12,14-15,18,20,26,30H,6-7,10,13,16-17,19H2,1-3H3,(H,29,32)(H,33,34);/q;+1/p-1/t26-;/m0./s1.

What are the key properties of cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate?

cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate has a molecular weight of 659.58 g/mol, XLogP of 0.16, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate is sourced from PubChem (CID 23680338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).