[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate

C42H67N3O4S — CID 170427764

About [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate

[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate (PubChem CID 170427764) has the molecular formula C42H67N3O4S and a molecular weight of 710.08 g/mol. Its IUPAC name is [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate
• PubChem CID: 170427764
• Molecular Formula: C42H67N3O4S
• Molecular Weight: 710.08 g/mol
• Exact Mass: 709.49
• IUPAC Name: [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate
• SMILES: CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(=O)CCNC(=O)CCCCCCCCCCCCCCCCC(=O)NCC)C1
• InChI: InChI=1S/C42H67N3O4S/c1-3-31-45(32-29-37-22-20-33-50-37)36-26-27-38-35(34-36)21-19-23-39(38)49-42(48)28-30-44-41(47)25-18-16-14-12-10-8-6-5-7-9-11-13-15-17-24-40(46)43-4-2/h19-23,33,36H,3-18,24-32,34H2,1-2H3,(H,43,46)(H,44,47)/t36-/m0/s1
• InChIKey: ZTHZYYKSJUBXEP-BHVANESWSA-N
• XLogP: 9.35
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.08
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate?

The IUPAC name of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate (CID 170427764) is [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate.

What is the SMILES notation for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate?

The canonical SMILES for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate is CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(=O)CCNC(=O)CCCCCCCCCCCCCCCCC(=O)NCC)C1.

What is the InChIKey of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate?

The InChIKey is ZTHZYYKSJUBXEP-BHVANESWSA-N. The full InChI is InChI=1S/C42H67N3O4S/c1-3-31-45(32-29-37-22-20-33-50-37)36-26-27-38-35(34-36)21-19-23-39(38)49-42(48)28-30-44-41(47)25-18-16-14-12-10-8-6-5-7-9-11-13-15-17-24-40(46)43-4-2/h19-23,33,36H,3-18,24-32,34H2,1-2H3,(H,43,46)(H,44,47)/t36-/m0/s1.

What are the key properties of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate?

[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate has a molecular weight of 710.08 g/mol, XLogP of 9.35, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate is sourced from PubChem (CID 170427764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).