[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate

C38H59N3O4S — CID 170428134

About [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate

[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate (PubChem CID 170428134) has the molecular formula C38H59N3O4S and a molecular weight of 653.97 g/mol. Its IUPAC name is [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate
• PubChem CID: 170428134
• Molecular Formula: C38H59N3O4S
• Molecular Weight: 653.97 g/mol
• Exact Mass: 653.42
• IUPAC Name: [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate
• SMILES: CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(=O)CCNC(=O)CCCCCCCCCCC(=O)NC(C)(C)C)C1
• InChI: InChI=1S/C38H59N3O4S/c1-5-26-41(27-24-32-17-15-28-46-32)31-21-22-33-30(29-31)16-14-18-34(33)45-37(44)23-25-39-35(42)19-12-10-8-6-7-9-11-13-20-36(43)40-38(2,3)4/h14-18,28,31H,5-13,19-27,29H2,1-4H3,(H,39,42)(H,40,43)/t31-/m0/s1
• InChIKey: FRHJZAQWVMIZCR-HKBQPEDESA-N
• XLogP: 7.79
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.97
LogP ≤ 5	7.79
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-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate?

The IUPAC name of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate (CID 170428134) is [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate.

What is the SMILES notation for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate?

The canonical SMILES for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate is CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(=O)CCNC(=O)CCCCCCCCCCC(=O)NC(C)(C)C)C1.

What is the InChIKey of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate?

The InChIKey is FRHJZAQWVMIZCR-HKBQPEDESA-N. The full InChI is InChI=1S/C38H59N3O4S/c1-5-26-41(27-24-32-17-15-28-46-32)31-21-22-33-30(29-31)16-14-18-34(33)45-37(44)23-25-39-35(42)19-12-10-8-6-7-9-11-13-20-36(43)40-38(2,3)4/h14-18,28,31H,5-13,19-27,29H2,1-4H3,(H,39,42)(H,40,43)/t31-/m0/s1.

What are the key properties of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate?

[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate has a molecular weight of 653.97 g/mol, XLogP of 7.79, 21 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-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate is sourced from PubChem (CID 170428134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).