5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid

C32H35NO8S — CID 70086229

IUPAC5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid
SMILESCC(CS(=O)(=O)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H35NO8S/c1-23(21-42(39,40)22-26-15-9-4-10-16-26)31(37)33-28(19-30(35)36)29(34)20-41-32(38)27(17-24-11-5-2-6-12-24)18-25-13-7-3-8-14-25/h2-16,23,27-28H,17-22H2,1H3,(H,33,37)(H,35,36)
InChIKeyVNHJJMJGWQVIHV-UHFFFAOYSA-N
MW593.70 g/mol
LogP3.41
Rot. Bonds16

About 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid

5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid (PubChem CID 70086229) has the molecular formula C32H35NO8S and a molecular weight of 593.70 g/mol. Its IUPAC name is 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid
PubChem CID70086229
Molecular FormulaC32H35NO8S
Molecular Weight593.70 g/mol
Exact Mass593.21
IUPAC Name5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid
SMILESCC(CS(=O)(=O)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H35NO8S/c1-23(21-42(39,40)22-26-15-9-4-10-16-26)31(37)33-28(19-30(35)36)29(34)20-41-32(38)27(17-24-11-5-2-6-12-24)18-25-13-7-3-8-14-25/h2-16,23,27-28H,17-22H2,1H3,(H,33,37)(H,35,36)
InChIKeyVNHJJMJGWQVIHV-UHFFFAOYSA-N
XLogP3.41
TPSA143.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid
CID 54048390
5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid
CID 67577563
4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid
CID 142641444
methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 147483969
methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 10625331
5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid
CID 70086489
(2S)-N-[(1S)-1,2-diphenylethyl]-2-methyl-3-methylsulfonylpropanamide
CID 95786472
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
5-acetyloxy-3-[2-(carbamoylamino)propanoylamino]-4-oxopentanoic acid;naphthalene
CID 67578272
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
(2R)-2-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 119366986

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid?
The IUPAC name of 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid (CID 70086229) is 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid is CC(CS(=O)(=O)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid?
The InChIKey is VNHJJMJGWQVIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO8S/c1-23(21-42(39,40)22-26-15-9-4-10-16-26)31(37)33-28(19-30(35)36)29(34)20-41-32(38)27(17-24-11-5-2-6-12-24)18-25-13-7-3-8-14-25/h2-16,23,27-28H,17-22H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid?
5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid has a molecular weight of 593.70 g/mol, XLogP of 3.41, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 70086229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).