[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate

C30H36N2O3S — CID 175230911

About [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate

[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate (PubChem CID 175230911) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate.

Molecular Properties

• Compound Name: [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate
• PubChem CID: 175230911
• Molecular Formula: C30H36N2O3S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.24
• IUPAC Name: [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate
• SMILES: CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(=O)CCCNC(=O)c2ccccc2)C1
• InChI: InChI=1S/C30H36N2O3S/c1-2-19-32(20-17-26-12-8-21-36-26)25-15-16-27-24(22-25)11-6-13-28(27)35-29(33)14-7-18-31-30(34)23-9-4-3-5-10-23/h3-6,8-13,21,25H,2,7,14-20,22H2,1H3,(H,31,34)/t25-/m0/s1
• InChIKey: LAOGXKAGILYHRS-VWLOTQADSA-N
• XLogP: 5.68
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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] 4-benzamidobutanoate?

The IUPAC name of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate (CID 175230911) is [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate.

What is the SMILES notation for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate?

The canonical SMILES for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate is CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(=O)CCCNC(=O)c2ccccc2)C1.

What is the InChIKey of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate?

The InChIKey is LAOGXKAGILYHRS-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-2-19-32(20-17-26-12-8-21-36-26)25-15-16-27-24(22-25)11-6-13-28(27)35-29(33)14-7-18-31-30(34)23-9-4-3-5-10-23/h3-6,8-13,21,25H,2,7,14-20,22H2,1H3,(H,31,34)/t25-/m0/s1.

What are the key properties of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate?

[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate has a molecular weight of 504.70 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 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] 4-benzamidobutanoate is sourced from PubChem (CID 175230911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).