ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C27H35N3O6S — CID 74424728

IUPACethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1
InChIInChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyGWEJFLVSOGNLSS-UHFFFAOYSA-N
MW529.66 g/mol
LogP2.50
Rot. Bonds15

About ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 74424728) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID74424728
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC Nameethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1
InChIInChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyGWEJFLVSOGNLSS-UHFFFAOYSA-N
XLogP2.50
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1S)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 91827710
2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 20731911
benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 10056383
(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 11555816
N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide
CID 561919
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate
CID 70113667
ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane
CID 158196741
[[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
CID 138521827
ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 20660283

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 74424728) is ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is GWEJFLVSOGNLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 529.66 g/mol, XLogP of 2.50, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 74424728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).