ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate

C34H41FN4O5 — CID 138715909

About ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate

ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate (PubChem CID 138715909) has the molecular formula C34H41FN4O5 and a molecular weight of 604.72 g/mol. Its IUPAC name is ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate
• PubChem CID: 138715909
• Molecular Formula: C34H41FN4O5
• Molecular Weight: 604.72 g/mol
• Exact Mass: 604.31
• IUPAC Name: ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](CC)NC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1
• InChI: InChI=1S/C34H41FN4O5/c1-7-27(36-30(40)24-13-12-22(20(3)16-24)18-25-17-21(4)37-38-31(25)41)32(42)39-28(23-10-9-11-26(35)19-23)14-15-29(39)34(5,6)33(43)44-8-2/h9-13,16-17,19,27-29H,7-8,14-15,18H2,1-6H3,(H,36,40)(H,38,41)/t27-,28+,29-/m1/s1
• InChIKey: VMSCTWSAQYLKIA-SSBOKUKZSA-N
• XLogP: 4.95
• TPSA: 121.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.72
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate?

The IUPAC name of ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate (CID 138715909) is ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](CC)NC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1.

What is the InChIKey of ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate?

The InChIKey is VMSCTWSAQYLKIA-SSBOKUKZSA-N. The full InChI is InChI=1S/C34H41FN4O5/c1-7-27(36-30(40)24-13-12-22(20(3)16-24)18-25-17-21(4)37-38-31(25)41)32(42)39-28(23-10-9-11-26(35)19-23)14-15-29(39)34(5,6)33(43)44-8-2/h9-13,16-17,19,27-29H,7-8,14-15,18H2,1-6H3,(H,36,40)(H,38,41)/t27-,28+,29-/m1/s1.

What are the key properties of ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate?

ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate has a molecular weight of 604.72 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 138715909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).