2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid

C21H36N2O5S2 — CID 70356493

IUPAC2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CSCCSC1CCCCC1)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C21H36N2O5S2/c1-3-28-19(25)17(14-29-12-13-30-16-8-5-4-6-9-16)23-11-7-10-21(23,20(26)27)18(24)15(2)22/h15-17H,3-14,22H2,1-2H3,(H,26,27)/t15?,17-,21?/m0/s1
InChIKeyHYCFCQSCCWRURI-LBKMDBTOSA-N
MW460.66 g/mol
LogP2.55
Rot. Bonds12

About 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid

2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 70356493) has the molecular formula C21H36N2O5S2 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID70356493
Molecular FormulaC21H36N2O5S2
Molecular Weight460.66 g/mol
Exact Mass460.21
IUPAC Name2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CSCCSC1CCCCC1)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C21H36N2O5S2/c1-3-28-19(25)17(14-29-12-13-30-16-8-5-4-6-9-16)23-11-7-10-21(23,20(26)27)18(24)15(2)22/h15-17H,3-14,22H2,1-2H3,(H,26,27)/t15?,17-,21?/m0/s1
InChIKeyHYCFCQSCCWRURI-LBKMDBTOSA-N
XLogP2.55
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (CID 70356493) is 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is CCOC(=O)[C@H](CSCCSC1CCCCC1)N1CCCC1(C(=O)O)C(=O)C(C)N.
What is the InChIKey of 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is HYCFCQSCCWRURI-LBKMDBTOSA-N. The full InChI is InChI=1S/C21H36N2O5S2/c1-3-28-19(25)17(14-29-12-13-30-16-8-5-4-6-9-16)23-11-7-10-21(23,20(26)27)18(24)15(2)22/h15-17H,3-14,22H2,1-2H3,(H,26,27)/t15?,17-,21?/m0/s1.
What are the key properties of 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 460.66 g/mol, XLogP of 2.55, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70356493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).