benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate

C29H36N2O6S — CID 88754212

IUPACbenzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate
SMILESCC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)OCc1ccccc1
InChIInChI=1S/C29H36N2O6S/c1-20(19-38-22(3)32)28(34)31-16-10-15-25(31)27(33)30-26(21(2)36-17-23-11-6-4-7-12-23)29(35)37-18-24-13-8-5-9-14-24/h4-9,11-14,20-21,25-26H,10,15-19H2,1-3H3,(H,30,33)/t20?,21?,25-,26-/m0/s1
InChIKeyPBLMZGRBMNHXOO-LYCIREHVSA-N
MW540.68 g/mol
LogP3.73
Rot. Bonds12

About benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate

benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate (PubChem CID 88754212) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate
PubChem CID88754212
Molecular FormulaC29H36N2O6S
Molecular Weight540.68 g/mol
Exact Mass540.23
IUPAC Namebenzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate
SMILESCC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)OCc1ccccc1
InChIInChI=1S/C29H36N2O6S/c1-20(19-38-22(3)32)28(34)31-16-10-15-25(31)27(33)30-26(21(2)36-17-23-11-6-4-7-12-23)29(35)37-18-24-13-8-5-9-14-24/h4-9,11-14,20-21,25-26H,10,15-19H2,1-3H3,(H,30,33)/t20?,21?,25-,26-/m0/s1
InChIKeyPBLMZGRBMNHXOO-LYCIREHVSA-N
XLogP3.73
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate 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

2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 163053225
(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 22814476
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
benzyl (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 150631043
(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 88754443
5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 58787723
methyl (2S)-2-[[(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 53496041
[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787757
(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 88753377
(2S)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 3057917
methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 10326459
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 14282330

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate (CID 88754212) is benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate is CC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate?
The InChIKey is PBLMZGRBMNHXOO-LYCIREHVSA-N. The full InChI is InChI=1S/C29H36N2O6S/c1-20(19-38-22(3)32)28(34)31-16-10-15-25(31)27(33)30-26(21(2)36-17-23-11-6-4-7-12-23)29(35)37-18-24-13-8-5-9-14-24/h4-9,11-14,20-21,25-26H,10,15-19H2,1-3H3,(H,30,33)/t20?,21?,25-,26-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate?
benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate has a molecular weight of 540.68 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate is sourced from PubChem (CID 88754212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).