(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid

C38H42N2O4S — CID 67894607

IUPAC(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid
SMILESO=C(NCCCc1ccccc1)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O
InChIInChI=1S/C38H42N2O4S/c41-36(39-23-13-22-29-14-5-1-6-15-29)33(24-30-16-7-2-8-17-30)26-34(25-31-18-9-3-10-19-31)37(42)40-35(38(43)44)28-45-27-32-20-11-4-12-21-32/h1-12,14-21,33-35H,13,22-28H2,(H,39,41)(H,40,42)(H,43,44)/t33?,34?,35-/m0/s1
InChIKeyIPLZVAAYPXYDPY-YLNHBKTGSA-N
MW622.83 g/mol
LogP6.35
Rot. Bonds18

About (2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid (PubChem CID 67894607) has the molecular formula C38H42N2O4S and a molecular weight of 622.83 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid
PubChem CID67894607
Molecular FormulaC38H42N2O4S
Molecular Weight622.83 g/mol
Exact Mass622.29
IUPAC Name(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid
SMILESO=C(NCCCc1ccccc1)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O
InChIInChI=1S/C38H42N2O4S/c41-36(39-23-13-22-29-14-5-1-6-15-29)33(24-30-16-7-2-8-17-30)26-34(25-31-18-9-3-10-19-31)37(42)40-35(38(43)44)28-45-27-32-20-11-4-12-21-32/h1-12,14-21,33-35H,13,22-28H2,(H,39,41)(H,40,42)(H,43,44)/t33?,34?,35-/m0/s1
InChIKeyIPLZVAAYPXYDPY-YLNHBKTGSA-N
XLogP6.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
(2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 10625854
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 10072629
S-[3-[[(2R)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390713
S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390711
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 56609958
2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
CID 91928942

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid (CID 67894607) is (2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid is O=C(NCCCc1ccccc1)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid?
The InChIKey is IPLZVAAYPXYDPY-YLNHBKTGSA-N. The full InChI is InChI=1S/C38H42N2O4S/c41-36(39-23-13-22-29-14-5-1-6-15-29)33(24-30-16-7-2-8-17-30)26-34(25-31-18-9-3-10-19-31)37(42)40-35(38(43)44)28-45-27-32-20-11-4-12-21-32/h1-12,14-21,33-35H,13,22-28H2,(H,39,41)(H,40,42)(H,43,44)/t33?,34?,35-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid has a molecular weight of 622.83 g/mol, XLogP of 6.35, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 67894607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).