[(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate

C27H42N4O7S — CID 155257579

About [(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate

[(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate (PubChem CID 155257579) has the molecular formula C27H42N4O7S and a molecular weight of 566.72 g/mol. Its IUPAC name is [(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate.

Molecular Properties

• Compound Name: [(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate
• PubChem CID: 155257579
• Molecular Formula: C27H42N4O7S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.28
• IUPAC Name: [(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate
• SMILES: CNCCOCCOCCC(=O)Nc1cccc(OC[C@@H](OCCOCC(=O)NC/C=C/C(C)C)SC#N)c1
• InChI: InChI=1S/C27H42N4O7S/c1-22(2)6-5-10-30-26(33)19-36-16-17-37-27(39-21-28)20-38-24-8-4-7-23(18-24)31-25(32)9-12-34-14-15-35-13-11-29-3/h4-8,18,22,27,29H,9-17,19-20H2,1-3H3,(H,30,33)(H,31,32)/b6-5+/t27-/m0/s1
• InChIKey: PLIVEWUSKBUPNM-BLRKDVCKSA-N
• XLogP: 2.55
• TPSA: 140.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate?

The IUPAC name of [(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate (CID 155257579) is [(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate.

What is the SMILES notation for [(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate?

The canonical SMILES for [(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate is CNCCOCCOCCC(=O)Nc1cccc(OC[C@@H](OCCOCC(=O)NC/C=C/C(C)C)SC#N)c1.

What is the InChIKey of [(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate?

The InChIKey is PLIVEWUSKBUPNM-BLRKDVCKSA-N. The full InChI is InChI=1S/C27H42N4O7S/c1-22(2)6-5-10-30-26(33)19-36-16-17-37-27(39-21-28)20-38-24-8-4-7-23(18-24)31-25(32)9-12-34-14-15-35-13-11-29-3/h4-8,18,22,27,29H,9-17,19-20H2,1-3H3,(H,30,33)(H,31,32)/b6-5+/t27-/m0/s1.

What are the key properties of [(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate?

[(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate has a molecular weight of 566.72 g/mol, XLogP of 2.55, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[3-[3-[2-[2-(methylamino)ethoxy]ethoxy]propanoylamino]phenoxy]-1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethyl] thiocyanate is sourced from PubChem (CID 155257579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).