N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide

C34H36N4O2S — CID 67599958

About N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide

N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide (PubChem CID 67599958) has the molecular formula C34H36N4O2S and a molecular weight of 564.75 g/mol. Its IUPAC name is N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
• PubChem CID: 67599958
• Molecular Formula: C34H36N4O2S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.26
• IUPAC Name: N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
• SMILES: CCSCCNC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
• InChI: InChI=1S/C34H36N4O2S/c1-2-41-18-17-36-34(40)32(21-29-22-35-23-37-29)38-33(39)28(19-26-13-7-11-24-9-3-5-15-30(24)26)20-27-14-8-12-25-10-4-6-16-31(25)27/h3-16,22-23,28,32H,2,17-21H2,1H3,(H,35,37)(H,36,40)(H,38,39)
• InChIKey: GAQLIESKMWSANP-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?

The IUPAC name of N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide (CID 67599958) is N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide.

What is the SMILES notation for N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?

The canonical SMILES for N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide is CCSCCNC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.

What is the InChIKey of N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?

The InChIKey is GAQLIESKMWSANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O2S/c1-2-41-18-17-36-34(40)32(21-29-22-35-23-37-29)38-33(39)28(19-26-13-7-11-24-9-3-5-15-30(24)26)20-27-14-8-12-25-10-4-6-16-31(25)27/h3-16,22-23,28,32H,2,17-21H2,1H3,(H,35,37)(H,36,40)(H,38,39).

What are the key properties of N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?

N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 564.75 g/mol, XLogP of 5.71, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 67599958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).