[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate

C31H45N3O4S — CID 167050314

About [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate

[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate (PubChem CID 167050314) has the molecular formula C31H45N3O4S and a molecular weight of 555.79 g/mol. Its IUPAC name is [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate.

Molecular Properties

• Compound Name: [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate
• PubChem CID: 167050314
• Molecular Formula: C31H45N3O4S
• Molecular Weight: 555.79 g/mol
• Exact Mass: 555.31
• IUPAC Name: [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate
• SMILES: CCCNC(=O)C(C)CC(C)C(=O)NCC(=O)Oc1cccc2c1CC[C@H](N(CCC)CCc1cccs1)C2
• InChI: InChI=1S/C31H45N3O4S/c1-5-15-32-30(36)22(3)19-23(4)31(37)33-21-29(35)38-28-11-7-9-24-20-25(12-13-27(24)28)34(16-6-2)17-14-26-10-8-18-39-26/h7-11,18,22-23,25H,5-6,12-17,19-21H2,1-4H3,(H,32,36)(H,33,37)/t22?,23?,25-/m0/s1
• InChIKey: ZRLLDVDDTMBOCM-RVMZIBIISA-N
• XLogP: 4.77
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.79
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate?

The IUPAC name of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate (CID 167050314) is [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate.

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

The canonical SMILES for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate is CCCNC(=O)C(C)CC(C)C(=O)NCC(=O)Oc1cccc2c1CC[C@H](N(CCC)CCc1cccs1)C2.

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

The InChIKey is ZRLLDVDDTMBOCM-RVMZIBIISA-N. The full InChI is InChI=1S/C31H45N3O4S/c1-5-15-32-30(36)22(3)19-23(4)31(37)33-21-29(35)38-28-11-7-9-24-20-25(12-13-27(24)28)34(16-6-2)17-14-26-10-8-18-39-26/h7-11,18,22-23,25H,5-6,12-17,19-21H2,1-4H3,(H,32,36)(H,33,37)/t22?,23?,25-/m0/s1.

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

[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate has a molecular weight of 555.79 g/mol, XLogP of 4.77, 15 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] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate is sourced from PubChem (CID 167050314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).