1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C27H30N2O6S2 — CID 13322408

IUPAC1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)[C@H](CSC(=O)c1ccccc1)SC(=O)c1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C27H30N2O6S2/c1-17(2)22(24(31)29-15-9-14-20(29)25(32)33)28-23(30)21(37-27(35)19-12-7-4-8-13-19)16-36-26(34)18-10-5-3-6-11-18/h3-8,10-13,17,20-22H,9,14-16H2,1-2H3,(H,28,30)(H,32,33)/t20?,21-,22?/m0/s1
InChIKeyORDVGEAIYCNWPI-ORFBVSJDSA-N
MW542.68 g/mol
LogP3.72
Rot. Bonds10

About 1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 13322408) has the molecular formula C27H30N2O6S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID13322408
Molecular FormulaC27H30N2O6S2
Molecular Weight542.68 g/mol
Exact Mass542.15
IUPAC Name1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)[C@H](CSC(=O)c1ccccc1)SC(=O)c1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C27H30N2O6S2/c1-17(2)22(24(31)29-15-9-14-20(29)25(32)33)28-23(30)21(37-27(35)19-12-7-4-8-13-19)16-36-26(34)18-10-5-3-6-11-18/h3-8,10-13,17,20-22H,9,14-16H2,1-2H3,(H,28,30)(H,32,33)/t20?,21-,22?/m0/s1
InChIKeyORDVGEAIYCNWPI-ORFBVSJDSA-N
XLogP3.72
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 88695614
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 14282339
1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12945202
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18742695
(2S)-1-[(2S)-3-methyl-2-(pyridin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 70302822
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 102296394
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 13322408) is 1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)[C@H](CSC(=O)c1ccccc1)SC(=O)c1ccccc1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ORDVGEAIYCNWPI-ORFBVSJDSA-N. The full InChI is InChI=1S/C27H30N2O6S2/c1-17(2)22(24(31)29-15-9-14-20(29)25(32)33)28-23(30)21(37-27(35)19-12-7-4-8-13-19)16-36-26(34)18-10-5-3-6-11-18/h3-8,10-13,17,20-22H,9,14-16H2,1-2H3,(H,28,30)(H,32,33)/t20?,21-,22?/m0/s1.
What are the key properties of 1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 542.68 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13322408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).