(2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C27H46N2O6S4 — CID 165172970

IUPAC(2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CCCC[C@H](CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)SSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H46N2O6S4/c1-18(2)9-5-6-10-21(39-38-16-20(4)25(31)29-14-8-12-23(29)27(34)35)17-37-36-15-19(3)24(30)28-13-7-11-22(28)26(32)33/h18-23H,5-17H2,1-4H3,(H,32,33)(H,34,35)/t19-,20-,21-,22+,23+/m1/s1
InChIKeySTYOTANLYPNKPY-CCSDVLNMSA-N
MW622.94 g/mol
LogP5.76
Rot. Bonds18

About (2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 165172970) has the molecular formula C27H46N2O6S4 and a molecular weight of 622.94 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID165172970
Molecular FormulaC27H46N2O6S4
Molecular Weight622.94 g/mol
Exact Mass622.22
IUPAC Name(2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CCCC[C@H](CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)SSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H46N2O6S4/c1-18(2)9-5-6-10-21(39-38-16-20(4)25(31)29-14-8-12-23(29)27(34)35)17-37-36-15-19(3)24(30)28-13-7-11-22(28)26(32)33/h18-23H,5-17H2,1-4H3,(H,32,33)(H,34,35)/t19-,20-,21-,22+,23+/m1/s1
InChIKeySTYOTANLYPNKPY-CCSDVLNMSA-N
XLogP5.76
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.94
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[1-[[3-(1-carboxypyrrolidin-2-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctan-2-yl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 166004719
1-[3-[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]nonyldisulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 163263934
1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 165172991
1-[3-[3-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]nonyldisulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 167189661
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
(2R)-1-[(2S)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71589786
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-1-[(2S)-3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 97302026
(2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 86595502
2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid
CID 165173021

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 165172970) is (2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is CC(C)CCCC[C@H](CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)SSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is STYOTANLYPNKPY-CCSDVLNMSA-N. The full InChI is InChI=1S/C27H46N2O6S4/c1-18(2)9-5-6-10-21(39-38-16-20(4)25(31)29-14-8-12-23(29)27(34)35)17-37-36-15-19(3)24(30)28-13-7-11-22(28)26(32)33/h18-23H,5-17H2,1-4H3,(H,32,33)(H,34,35)/t19-,20-,21-,22+,23+/m1/s1.
What are the key properties of (2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 622.94 g/mol, XLogP of 5.76, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165172970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).