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

C21H28N4O5 — CID 130234996

IUPAC1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCC[C@H](NC(=O)CN1CC2(CCCN2C(=O)OC(C)c2ccccc2)C1=O)C(N)=O
InChIInChI=1S/C21H28N4O5/c1-3-16(18(22)27)23-17(26)12-24-13-21(19(24)28)10-7-11-25(21)20(29)30-14(2)15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3,(H2,22,27)(H,23,26)/t14?,16-,21?/m0/s1
InChIKeyFTITXSKYKYVWFG-PKAMJGAUSA-N
MW416.48 g/mol
LogP0.94
Rot. Bonds7

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

1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 130234996) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
PubChem CID130234996
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCC[C@H](NC(=O)CN1CC2(CCCN2C(=O)OC(C)c2ccccc2)C1=O)C(N)=O
InChIInChI=1S/C21H28N4O5/c1-3-16(18(22)27)23-17(26)12-24-13-21(19(24)28)10-7-11-25(21)20(29)30-14(2)15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3,(H2,22,27)(H,23,26)/t14?,16-,21?/m0/s1
InChIKeyFTITXSKYKYVWFG-PKAMJGAUSA-N
XLogP0.94
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of 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) is 1-phenylethyl 2-[2-[[(2S)-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 1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for 1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is CC[C@H](NC(=O)CN1CC2(CCCN2C(=O)OC(C)c2ccccc2)C1=O)C(N)=O.
What is the InChIKey of 1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is FTITXSKYKYVWFG-PKAMJGAUSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-3-16(18(22)27)23-17(26)12-24-13-21(19(24)28)10-7-11-25(21)20(29)30-14(2)15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3,(H2,22,27)(H,23,26)/t14?,16-,21?/m0/s1.
What are the key properties of 1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-[2-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 130234996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).