[(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate

C18H25N7O6 — CID 118596372

About [(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate

[(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate (PubChem CID 118596372) has the molecular formula C18H25N7O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is [(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate
• PubChem CID: 118596372
• Molecular Formula: C18H25N7O6
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.19
• IUPAC Name: [(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate
• SMILES: CC(=O)O[C@H](C)[C@H](NC(=O)CN1CC2(CCCN2C(=O)c2ncnn2C)C1=O)C(N)=O
• InChI: InChI=1S/C18H25N7O6/c1-10(31-11(2)26)13(14(19)28)22-12(27)7-24-8-18(17(24)30)5-4-6-25(18)16(29)15-20-9-21-23(15)3/h9-10,13H,4-8H2,1-3H3,(H2,19,28)(H,22,27)/t10-,13+,18?/m1/s1
• InChIKey: MFYAMCXBPBTGKD-GPNZUHBPSA-N
• XLogP: -2.45
• TPSA: 169.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.44
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate?

The IUPAC name of [(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate (CID 118596372) is [(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate.

What is the SMILES notation for [(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate?

The canonical SMILES for [(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate is CC(=O)O[C@H](C)[C@H](NC(=O)CN1CC2(CCCN2C(=O)c2ncnn2C)C1=O)C(N)=O.

What is the InChIKey of [(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate?

The InChIKey is MFYAMCXBPBTGKD-GPNZUHBPSA-N. The full InChI is InChI=1S/C18H25N7O6/c1-10(31-11(2)26)13(14(19)28)22-12(27)7-24-8-18(17(24)30)5-4-6-25(18)16(29)15-20-9-21-23(15)3/h9-10,13H,4-8H2,1-3H3,(H2,19,28)(H,22,27)/t10-,13+,18?/m1/s1.

What are the key properties of [(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate?

[(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate has a molecular weight of 435.44 g/mol, XLogP of -2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-4-amino-3-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 118596372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).