benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

C22H28N4O7 — CID 90330257

IUPACbenzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCC(=O)O[C@H](C)[C@H](NC(=O)CN1CC2(CCCN2C(=O)OCc2ccccc2)C1=O)C(N)=O
InChIInChI=1S/C22H28N4O7/c1-14(33-15(2)27)18(19(23)29)24-17(28)11-25-13-22(20(25)30)9-6-10-26(22)21(31)32-12-16-7-4-3-5-8-16/h3-5,7-8,14,18H,6,9-13H2,1-2H3,(H2,23,29)(H,24,28)/t14-,18+,22?/m1/s1
InChIKeyPILGTDBWARYJBC-RZOYMLOVSA-N
MW460.49 g/mol
LogP-0.08
Rot. Bonds8

About benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 90330257) has the molecular formula C22H28N4O7 and a molecular weight of 460.49 g/mol. Its IUPAC name is benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
PubChem CID90330257
Molecular FormulaC22H28N4O7
Molecular Weight460.49 g/mol
Exact Mass460.20
IUPAC Namebenzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCC(=O)O[C@H](C)[C@H](NC(=O)CN1CC2(CCCN2C(=O)OCc2ccccc2)C1=O)C(N)=O
InChIInChI=1S/C22H28N4O7/c1-14(33-15(2)27)18(19(23)29)24-17(28)11-25-13-22(20(25)30)9-6-10-26(22)21(31)32-12-16-7-4-3-5-8-16/h3-5,7-8,14,18H,6,9-13H2,1-2H3,(H2,23,29)(H,24,28)/t14-,18+,22?/m1/s1
InChIKeyPILGTDBWARYJBC-RZOYMLOVSA-N
XLogP-0.08
TPSA148.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid
CID 162096013
1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 130234995
[(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
[(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
2-[[2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]-3-methylbutanamide
CID 134486903
[(2R,3S)-4-amino-3-[[2-[5-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]-4-oxobutan-2-yl] acetate
CID 118589500
1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 130234996
tert-butyl 2-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 134486910
benzyl 7-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 54125624
benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 135309217
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide
CID 134486901

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (CID 90330257) is benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is CC(=O)O[C@H](C)[C@H](NC(=O)CN1CC2(CCCN2C(=O)OCc2ccccc2)C1=O)C(N)=O.
What is the InChIKey of benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is PILGTDBWARYJBC-RZOYMLOVSA-N. The full InChI is InChI=1S/C22H28N4O7/c1-14(33-15(2)27)18(19(23)29)24-17(28)11-25-13-22(20(25)30)9-6-10-26(22)21(31)32-12-16-7-4-3-5-8-16/h3-5,7-8,14,18H,6,9-13H2,1-2H3,(H2,23,29)(H,24,28)/t14-,18+,22?/m1/s1.
What are the key properties of benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 460.49 g/mol, XLogP of -0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 90330257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).