2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid

C31H35FN4O6 — CID 138716019

About 2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid

2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid (PubChem CID 138716019) has the molecular formula C31H35FN4O6 and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid
• PubChem CID: 138716019
• Molecular Formula: C31H35FN4O6
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.25
• IUPAC Name: 2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid
• SMILES: Cc1cc(Cc2ccc(C(=O)NCC(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)OCC(=O)O)cc2C)c(=O)[nH]n1
• InChI: InChI=1S/C31H35FN4O6/c1-18-12-22(9-8-20(18)14-23-13-19(2)34-35-30(23)41)29(40)33-16-27(37)36-25(21-6-5-7-24(32)15-21)10-11-26(36)31(3,4)42-17-28(38)39/h5-9,12-13,15,25-26H,10-11,14,16-17H2,1-4H3,(H,33,40)(H,35,41)(H,38,39)/t25-,26+/m0/s1
• InChIKey: KINWXNHJNOKHQH-IZZNHLLZSA-N
• XLogP: 3.46
• TPSA: 141.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid?

The IUPAC name of 2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid (CID 138716019) is 2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid.

What is the SMILES notation for 2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid?

The canonical SMILES for 2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid is Cc1cc(Cc2ccc(C(=O)NCC(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)OCC(=O)O)cc2C)c(=O)[nH]n1.

What is the InChIKey of 2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid?

The InChIKey is KINWXNHJNOKHQH-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H35FN4O6/c1-18-12-22(9-8-20(18)14-23-13-19(2)34-35-30(23)41)29(40)33-16-27(37)36-25(21-6-5-7-24(32)15-21)10-11-26(36)31(3,4)42-17-28(38)39/h5-9,12-13,15,25-26H,10-11,14,16-17H2,1-4H3,(H,33,40)(H,35,41)(H,38,39)/t25-,26+/m0/s1.

What are the key properties of 2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid?

2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid has a molecular weight of 578.64 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid is sourced from PubChem (CID 138716019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).