methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate

C20H35N3O5 — CID 22294726

IUPACmethyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C20H35N3O5/c1-3-4-5-6-7-8-9-12-17(24)21-14-18(25)22-15-19(26)23-13-10-11-16(23)20(27)28-2/h16H,3-15H2,1-2H3,(H,21,24)(H,22,25)/t16-/m0/s1
InChIKeyVUGUDFSBXDBIRD-INIZCTEOSA-N
MW397.52 g/mol
LogP1.52
Rot. Bonds13

About methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 22294726) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID22294726
Molecular FormulaC20H35N3O5
Molecular Weight397.52 g/mol
Exact Mass397.26
IUPAC Namemethyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C20H35N3O5/c1-3-4-5-6-7-8-9-12-17(24)21-14-18(25)22-15-19(26)23-13-10-11-16(23)20(27)28-2/h16H,3-15H2,1-2H3,(H,21,24)(H,22,25)/t16-/m0/s1
InChIKeyVUGUDFSBXDBIRD-INIZCTEOSA-N
XLogP1.52
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate
CID 123723615
methyl 1-(2-oxononanoyl)piperidine-2-carboxylate
CID 146178879
(2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 119365379
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate
CID 112729164
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate (CID 22294726) is methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate is CCCCCCCCCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is VUGUDFSBXDBIRD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H35N3O5/c1-3-4-5-6-7-8-9-12-17(24)21-14-18(25)22-15-19(26)23-13-10-11-16(23)20(27)28-2/h16H,3-15H2,1-2H3,(H,21,24)(H,22,25)/t16-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 1.52, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22294726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).