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

C25H30FN7O6 — CID 118589518

IUPAC[(2R,3S)-4-amino-3-[[2-[5-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate
SMILESCC(=O)O[C@H](C)[C@H](NC(=O)CN1CC2(CCCN2C(=O)c2nnn(Cc3cccc(F)c3)c2C)C1=O)C(N)=O
InChIInChI=1S/C25H30FN7O6/c1-14-20(29-30-33(14)11-17-6-4-7-18(26)10-17)23(37)32-9-5-8-25(32)13-31(24(25)38)12-19(35)28-21(22(27)36)15(2)39-16(3)34/h4,6-7,10,15,21H,5,8-9,11-13H2,1-3H3,(H2,27,36)(H,28,35)/t15-,21+,25?/m1/s1
InChIKeyLPLGSKRLNGKUEL-CVAMURFKSA-N
MW543.56 g/mol
LogP-0.49
Rot. Bonds9

About [(2R,3S)-4-amino-3-[[2-[5-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-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-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate (PubChem CID 118589518) has the molecular formula C25H30FN7O6 and a molecular weight of 543.56 g/mol. Its IUPAC name is [(2R,3S)-4-amino-3-[[2-[5-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-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-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate
PubChem CID118589518
Molecular FormulaC25H30FN7O6
Molecular Weight543.56 g/mol
Exact Mass543.22
IUPAC Name[(2R,3S)-4-amino-3-[[2-[5-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate
SMILESCC(=O)O[C@H](C)[C@H](NC(=O)CN1CC2(CCCN2C(=O)c2nnn(Cc3cccc(F)c3)c2C)C1=O)C(N)=O
InChIInChI=1S/C25H30FN7O6/c1-14-20(29-30-33(14)11-17-6-4-7-18(26)10-17)23(37)32-9-5-8-25(32)13-31(24(25)38)12-19(35)28-21(22(27)36)15(2)39-16(3)34/h4,6-7,10,15,21H,5,8-9,11-13H2,1-3H3,(H2,27,36)(H,28,35)/t15-,21+,25?/m1/s1
InChIKeyLPLGSKRLNGKUEL-CVAMURFKSA-N
XLogP-0.49
TPSA169.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-amino-3-[[2-[5-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-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-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate (CID 118589518) is [(2R,3S)-4-amino-3-[[2-[5-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-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-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-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-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-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)c2nnn(Cc3cccc(F)c3)c2C)C1=O)C(N)=O.
What is the InChIKey of [(2R,3S)-4-amino-3-[[2-[5-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate?
The InChIKey is LPLGSKRLNGKUEL-CVAMURFKSA-N. The full InChI is InChI=1S/C25H30FN7O6/c1-14-20(29-30-33(14)11-17-6-4-7-18(26)10-17)23(37)32-9-5-8-25(32)13-31(24(25)38)12-19(35)28-21(22(27)36)15(2)39-16(3)34/h4,6-7,10,15,21H,5,8-9,11-13H2,1-3H3,(H2,27,36)(H,28,35)/t15-,21+,25?/m1/s1.
What are the key properties of [(2R,3S)-4-amino-3-[[2-[5-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-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-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate has a molecular weight of 543.56 g/mol, XLogP of -0.49, 9 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-[1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 118589518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).