2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid

C33H37FN4O5S — CID 22022223

About 2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid

2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid (PubChem CID 22022223) has the molecular formula C33H37FN4O5S and a molecular weight of 620.75 g/mol. Its IUPAC name is 2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid
• PubChem CID: 22022223
• Molecular Formula: C33H37FN4O5S
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.25
• IUPAC Name: 2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid
• SMILES: CC(=O)NC(CSCC(O)CN1CN(c2ccc(F)cc2)C2(CCN(C3Cc4cccc5cccc3c45)CC2)C1=O)C(=O)O
• InChI: InChI=1S/C33H37FN4O5S/c1-21(39)35-28(31(41)42)19-44-18-26(40)17-37-20-38(25-10-8-24(34)9-11-25)33(32(37)43)12-14-36(15-13-33)29-16-23-6-2-4-22-5-3-7-27(29)30(22)23/h2-11,26,28-29,40H,12-20H2,1H3,(H,35,39)(H,41,42)
• InChIKey: MFPYZNXYMYPEJG-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 113.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid?

The IUPAC name of 2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid (CID 22022223) is 2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid.

What is the SMILES notation for 2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid?

The canonical SMILES for 2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid is CC(=O)NC(CSCC(O)CN1CN(c2ccc(F)cc2)C2(CCN(C3Cc4cccc5cccc3c45)CC2)C1=O)C(=O)O.

What is the InChIKey of 2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid?

The InChIKey is MFPYZNXYMYPEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O5S/c1-21(39)35-28(31(41)42)19-44-18-26(40)17-37-20-38(25-10-8-24(34)9-11-25)33(32(37)43)12-14-36(15-13-33)29-16-23-6-2-4-22-5-3-7-27(29)30(22)23/h2-11,26,28-29,40H,12-20H2,1H3,(H,35,39)(H,41,42).

What are the key properties of 2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid?

2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid has a molecular weight of 620.75 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid is sourced from PubChem (CID 22022223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).