1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate

C31H37FN4O4S — CID 57146115

About 1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate

1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 57146115) has the molecular formula C31H37FN4O4S and a molecular weight of 580.73 g/mol. Its IUPAC name is 1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: 1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 57146115
• Molecular Formula: C31H37FN4O4S
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.25
• IUPAC Name: 1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: CSCC[C@H](NC(=O)c1ccc(C=C(Cn2ccnc2)c2ccc(F)cc2)cc1)C(=O)OC(C)CN1CCOCC1
• InChI: InChI=1S/C31H37FN4O4S/c1-23(20-35-14-16-39-17-15-35)40-31(38)29(11-18-41-2)34-30(37)26-5-3-24(4-6-26)19-27(21-36-13-12-33-22-36)25-7-9-28(32)10-8-25/h3-10,12-13,19,22-23,29H,11,14-18,20-21H2,1-2H3,(H,34,37)/t23?,29-/m0/s1
• InChIKey: RETWNLMMRCVSQN-IZCXSWDTSA-N
• XLogP: 4.38
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of 1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate (CID 57146115) is 1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for 1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for 1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(C=C(Cn2ccnc2)c2ccc(F)cc2)cc1)C(=O)OC(C)CN1CCOCC1.

What is the InChIKey of 1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is RETWNLMMRCVSQN-IZCXSWDTSA-N. The full InChI is InChI=1S/C31H37FN4O4S/c1-23(20-35-14-16-39-17-15-35)40-31(38)29(11-18-41-2)34-30(37)26-5-3-24(4-6-26)19-27(21-36-13-12-33-22-36)25-7-9-28(32)10-8-25/h3-10,12-13,19,22-23,29H,11,14-18,20-21H2,1-2H3,(H,34,37)/t23?,29-/m0/s1.

What are the key properties of 1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate?

1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 580.73 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 57146115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).