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

C27H35N3O6S — CID 5310939

IUPACethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](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)/t21-,22-,24+/m0/s1
InChIKeyGWEJFLVSOGNLSS-WPFOTENUSA-N
MW529.66 g/mol
LogP2.50
Rot. Bonds15

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

ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 5310939) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID5310939
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC Nameethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](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)/t21-,22-,24+/m0/s1
InChIKeyGWEJFLVSOGNLSS-WPFOTENUSA-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 (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-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

Tlk-117
CID 444051
Ezatiostat Hydrochloride
CID 25063260
Boc-Gln-D-Met-Phe-OBn
CID 15755302
2-Amino-4-{2-benzylsulfanyl-1-[(carboxy-phenyl-methyl)-carbamoyl]-ethylcarbamoyl}-butyric acid
CID 20731911
methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate
CID 24761789
2-Amino-4-{1-[(carboxy-phenyl-methyl)-carbamoyl]-2-hexylsulfanyl-ethylcarbamoyl}-butyric acid
CID 44300893
2-Amino-4-[1-[(carboxy-phenyl-methyl)-carbamoyl]-2-(4-chloro-benzylsulfanyl)-ethylcarbamoyl]-butyric acid
CID 44300905
2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-(carboxy-phenyl-methylsulfanyl)-ethylcarbamoyl]-butyric acid
CID 44403943
S-(1-Phenyl-2-hydroxyethyl)glutathione
CID 152041
Cbz-DL-gGlu(OMe)-DL-Cys(Cbz)-Gly-OMe
CID 10769936
2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-(2-hydroxy-1-phenyl-ethylsulfanyl)-ethylcarbamoyl]-butyric acid
CID 13885287
[(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide
CID 44590164

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 5310939) is ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is GWEJFLVSOGNLSS-WPFOTENUSA-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)/t21-,22-,24+/m0/s1.
What are the key properties of ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-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 (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 5310939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).