(2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid

C24H31N3O3S2 — CID 87983864

IUPAC(2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(N(C)C2NCCC2S)cc1Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H31N3O3S2/c1-27(22-21(31)10-12-25-22)18-8-9-19(17(15-18)14-16-6-4-3-5-7-16)23(28)26-20(24(29)30)11-13-32-2/h3-9,15,20-22,25,31H,10-14H2,1-2H3,(H,26,28)(H,29,30)/t20-,21?,22?/m0/s1
InChIKeyPTFIDSRPBDXKBU-HWELCPFYSA-N
MW473.66 g/mol
LogP3.27
Rot. Bonds10

About (2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 87983864) has the molecular formula C24H31N3O3S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is (2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID87983864
Molecular FormulaC24H31N3O3S2
Molecular Weight473.66 g/mol
Exact Mass473.18
IUPAC Name(2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(N(C)C2NCCC2S)cc1Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H31N3O3S2/c1-27(22-21(31)10-12-25-22)18-8-9-19(17(15-18)14-16-6-4-3-5-7-16)23(28)26-20(24(29)30)11-13-32-2/h3-9,15,20-22,25,31H,10-14H2,1-2H3,(H,26,28)(H,29,30)/t20-,21?,22?/m0/s1
InChIKeyPTFIDSRPBDXKBU-HWELCPFYSA-N
XLogP3.27
TPSA81.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-benzyl-4-[[(2R,3S)-3-sulfanylpyrrolidin-2-yl]methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 87983865
(2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 87984261
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
(2S)-2-[[3-[3-methoxypropyl-[(3-sulfanylpyrrolidin-2-yl)methyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 87990306
2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 22321858
2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine
CID 22014263
(2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949102
lithium;hydride;2-[[4-[[methyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173280337
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2S)-2-[[4-[[3-(dimethylamino)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20640695
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 87983864) is (2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(N(C)C2NCCC2S)cc1Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PTFIDSRPBDXKBU-HWELCPFYSA-N. The full InChI is InChI=1S/C24H31N3O3S2/c1-27(22-21(31)10-12-25-22)18-8-9-19(17(15-18)14-16-6-4-3-5-7-16)23(28)26-20(24(29)30)11-13-32-2/h3-9,15,20-22,25,31H,10-14H2,1-2H3,(H,26,28)(H,29,30)/t20-,21?,22?/m0/s1.
What are the key properties of (2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 473.66 g/mol, XLogP of 3.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-benzyl-4-[methyl-(3-sulfanylpyrrolidin-2-yl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 87983864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).