(2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol

C18H40F4N6S4 — CID 142296412

About (2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol

(2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol (PubChem CID 142296412) has the molecular formula C18H40F4N6S4 and a molecular weight of 544.82 g/mol. Its IUPAC name is (2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol.

Molecular Properties

• Compound Name: (2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol
• PubChem CID: 142296412
• Molecular Formula: C18H40F4N6S4
• Molecular Weight: 544.82 g/mol
• Exact Mass: 544.21
• IUPAC Name: (2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol
• SMILES: CCNC[C@@](F)(CS)NC[C@](F)(CS)NCCCNC[C@@](F)(CS)NC[C@](F)(CS)NC
• InChI: InChI=1S/C18H40F4N6S4/c1-3-24-7-16(20,12-30)28-10-18(22,14-32)26-6-4-5-25-8-17(21,13-31)27-9-15(19,11-29)23-2/h23-32H,3-14H2,1-2H3/t15-,16+,17+,18-/m1/s1
• InChIKey: MWYGXKYKQTXGTA-VSZNYVQBSA-N
• XLogP: 0.95
• TPSA: 72.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.82
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol?

The IUPAC name of (2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol (CID 142296412) is (2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol.

What is the SMILES notation for (2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol?

The canonical SMILES for (2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol is CCNC[C@@](F)(CS)NC[C@](F)(CS)NCCCNC[C@@](F)(CS)NC[C@](F)(CS)NC.

What is the InChIKey of (2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol?

The InChIKey is MWYGXKYKQTXGTA-VSZNYVQBSA-N. The full InChI is InChI=1S/C18H40F4N6S4/c1-3-24-7-16(20,12-30)28-10-18(22,14-32)26-6-4-5-25-8-17(21,13-31)27-9-15(19,11-29)23-2/h23-32H,3-14H2,1-2H3/t15-,16+,17+,18-/m1/s1.

What are the key properties of (2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol?

(2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol has a molecular weight of 544.82 g/mol, XLogP of 0.95, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol is sourced from PubChem (CID 142296412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).