3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid

C14H21N5O4S — CID 18223502

IUPAC3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)NC(=O)C(CS)NC(=O)C1CCCN1
InChIInChI=1S/C14H21N5O4S/c20-12(9-2-1-3-16-9)19-11(6-24)13(21)18-10(14(22)23)4-8-5-15-7-17-8/h5,7,9-11,16,24H,1-4,6H2,(H,15,17)(H,18,21)(H,19,20)(H,22,23)
InChIKeyOGRYXQOUFHAMPI-UHFFFAOYSA-N
MW355.42 g/mol
LogP-1.31
Rot. Bonds8

About 3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid

3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 18223502) has the molecular formula C14H21N5O4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID18223502
Molecular FormulaC14H21N5O4S
Molecular Weight355.42 g/mol
Exact Mass355.13
IUPAC Name3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)NC(=O)C(CS)NC(=O)C1CCCN1
InChIInChI=1S/C14H21N5O4S/c20-12(9-2-1-3-16-9)19-11(6-24)13(21)18-10(14(22)23)4-8-5-15-7-17-8/h5,7,9-11,16,24H,1-4,6H2,(H,15,17)(H,18,21)(H,19,20)(H,22,23)
InChIKeyOGRYXQOUFHAMPI-UHFFFAOYSA-N
XLogP-1.31
TPSA136.21 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.42
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 102094819
3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223661
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223715
6-amino-2-[[3-(1H-imidazol-5-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]hexanoic acid;copper
CID 67545897
(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 122581370
(2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 71422927
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71555665
2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18223497
bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+)
CID 69104695
copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate)
CID 67545899
(3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 11700743
(2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 174398686

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid (CID 18223502) is 3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid is O=C(O)C(Cc1cnc[nH]1)NC(=O)C(CS)NC(=O)C1CCCN1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is OGRYXQOUFHAMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4S/c20-12(9-2-1-3-16-9)19-11(6-24)13(21)18-10(14(22)23)4-8-5-15-7-17-8/h5,7,9-11,16,24H,1-4,6H2,(H,15,17)(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 355.42 g/mol, XLogP of -1.31, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18223502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).