2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid

C32H38N4O5 — CID 138716296

IUPAC2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1
InChIInChI=1S/C32H38N4O5/c1-5-32(6-2,31(40)41)27-15-14-26(22-10-8-7-9-11-22)36(27)28(37)19-33-29(38)24-13-12-23(20(3)16-24)18-25-17-21(4)34-35-30(25)39/h7-13,16-17,26-27H,5-6,14-15,18-19H2,1-4H3,(H,33,38)(H,35,39)(H,40,41)/t26-,27+/m0/s1
InChIKeyFZMGIKMMZULPAU-RRPNLBNLSA-N
MW558.68 g/mol
LogP4.33
Rot. Bonds10

About 2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid

2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid (PubChem CID 138716296) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid
PubChem CID138716296
Molecular FormulaC32H38N4O5
Molecular Weight558.68 g/mol
Exact Mass558.28
IUPAC Name2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1
InChIInChI=1S/C32H38N4O5/c1-5-32(6-2,31(40)41)27-15-14-26(22-10-8-7-9-11-22)36(27)28(37)19-33-29(38)24-13-12-23(20(3)16-24)18-25-17-21(4)34-35-30(25)39/h7-13,16-17,26-27H,5-6,14-15,18-19H2,1-4H3,(H,33,38)(H,35,39)(H,40,41)/t26-,27+/m0/s1
InChIKeyFZMGIKMMZULPAU-RRPNLBNLSA-N
XLogP4.33
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid (CID 138716296) is 2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid is CCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1.
What is the InChIKey of 2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid?
The InChIKey is FZMGIKMMZULPAU-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-5-32(6-2,31(40)41)27-15-14-26(22-10-8-7-9-11-22)36(27)28(37)19-33-29(38)24-13-12-23(20(3)16-24)18-25-17-21(4)34-35-30(25)39/h7-13,16-17,26-27H,5-6,14-15,18-19H2,1-4H3,(H,33,38)(H,35,39)(H,40,41)/t26-,27+/m0/s1.
What are the key properties of 2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid?
2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid has a molecular weight of 558.68 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 138716296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).