(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate

C38H40N2O6S2 — CID 169437128

IUPAC(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate
SMILES[2H]c1c([2H])c([2H])c(COC(=O)CNC(=O)C(CSSCC(Cc2ccccc2)C(=O)NCC(=O)OCc2c([2H])c([2H])c([2H])c([2H])c2[2H])Cc2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C38H40N2O6S2/c41-35(45-25-31-17-9-3-10-18-31)23-39-37(43)33(21-29-13-5-1-6-14-29)27-47-48-28-34(22-30-15-7-2-8-16-30)38(44)40-24-36(42)46-26-32-19-11-4-12-20-32/h1-20,33-34H,21-28H2,(H,39,43)(H,40,44)/i3D,4D,9D,10D,11D,12D,17D,18D,19D,20D
InChIKeySHIRAPUEIHEARH-YBGSPRLPSA-N
MW694.94 g/mol
LogP5.80
Rot. Bonds19

About (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate

(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate (PubChem CID 169437128) has the molecular formula C38H40N2O6S2 and a molecular weight of 694.94 g/mol. Its IUPAC name is (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate
PubChem CID169437128
Molecular FormulaC38H40N2O6S2
Molecular Weight694.94 g/mol
Exact Mass694.30
IUPAC Name(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate
SMILES[2H]c1c([2H])c([2H])c(COC(=O)CNC(=O)C(CSSCC(Cc2ccccc2)C(=O)NCC(=O)OCc2c([2H])c([2H])c([2H])c([2H])c2[2H])Cc2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C38H40N2O6S2/c41-35(45-25-31-17-9-3-10-18-31)23-39-37(43)33(21-29-13-5-1-6-14-29)27-47-48-28-34(22-30-15-7-2-8-16-30)38(44)40-24-36(42)46-26-32-19-11-4-12-20-32/h1-20,33-34H,21-28H2,(H,39,43)(H,40,44)/i3D,4D,9D,10D,11D,12D,17D,18D,19D,20D
InChIKeySHIRAPUEIHEARH-YBGSPRLPSA-N
XLogP5.80
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.94
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate with MolForge

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Related Compounds

(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
CID 169446407
benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
CID 3036508
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
benzyl 2-[[(2R)-2-benzyl-3-chloropropanoyl]amino]acetate
CID 141123007
benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 14216015
benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate
CID 15461800
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate
CID 154981232
2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide
CID 58581908
methyl 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433
methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
CID 13131506
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate?
The IUPAC name of (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate (CID 169437128) is (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate.
What is the SMILES notation for (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate?
The canonical SMILES for (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate is [2H]c1c([2H])c([2H])c(COC(=O)CNC(=O)C(CSSCC(Cc2ccccc2)C(=O)NCC(=O)OCc2c([2H])c([2H])c([2H])c([2H])c2[2H])Cc2ccccc2)c([2H])c1[2H].
What is the InChIKey of (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate?
The InChIKey is SHIRAPUEIHEARH-YBGSPRLPSA-N. The full InChI is InChI=1S/C38H40N2O6S2/c41-35(45-25-31-17-9-3-10-18-31)23-39-37(43)33(21-29-13-5-1-6-14-29)27-47-48-28-34(22-30-15-7-2-8-16-30)38(44)40-24-36(42)46-26-32-19-11-4-12-20-32/h1-20,33-34H,21-28H2,(H,39,43)(H,40,44)/i3D,4D,9D,10D,11D,12D,17D,18D,19D,20D.
What are the key properties of (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate?
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate has a molecular weight of 694.94 g/mol, XLogP of 5.80, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate is sourced from PubChem (CID 169437128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).