[(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid

C20H35BN4O5 — CID 70867048

IUPAC[(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESC[C@H](NC(=O)C(N)C1CCCCC1)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C20H35BN4O5/c1-13(23-18(26)17(22)14-7-3-2-4-8-14)19(27)24-11-5-9-15(24)20(28)25-12-6-10-16(25)21(29)30/h13-17,29-30H,2-12,22H2,1H3,(H,23,26)/t13-,15+,16-,17?/m0/s1
InChIKeyCTWYJGACYXUMDE-FZVDNZMDSA-N
MW422.34 g/mol
LogP-0.61
Rot. Bonds6

About [(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid (PubChem CID 70867048) has the molecular formula C20H35BN4O5 and a molecular weight of 422.34 g/mol. Its IUPAC name is [(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
PubChem CID70867048
Molecular FormulaC20H35BN4O5
Molecular Weight422.34 g/mol
Exact Mass422.27
IUPAC Name[(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESC[C@H](NC(=O)C(N)C1CCCCC1)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C20H35BN4O5/c1-13(23-18(26)17(22)14-7-3-2-4-8-14)19(27)24-11-5-9-15(24)20(28)25-12-6-10-16(25)21(29)30/h13-17,29-30H,2-12,22H2,1H3,(H,23,26)/t13-,15+,16-,17?/m0/s1
InChIKeyCTWYJGACYXUMDE-FZVDNZMDSA-N
XLogP-0.61
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid with MolForge

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Related Compounds

[(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid
CID 70876607
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 11186833
[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 11368811
1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide
CID 143351782
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 134827423
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylic acid
CID 54342088
[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]boronic acid
CID 143049707
3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246786
2-amino-2-(oxan-4-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]acetamide;hydrochloride
CID 120792735
1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrobromide
CID 175808020
CID 23586016
CID 23586016
[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid
CID 171429235

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid (CID 70867048) is [(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid is C[C@H](NC(=O)C(N)C1CCCCC1)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is CTWYJGACYXUMDE-FZVDNZMDSA-N. The full InChI is InChI=1S/C20H35BN4O5/c1-13(23-18(26)17(22)14-7-3-2-4-8-14)19(27)24-11-5-9-15(24)20(28)25-12-6-10-16(25)21(29)30/h13-17,29-30H,2-12,22H2,1H3,(H,23,26)/t13-,15+,16-,17?/m0/s1.
What are the key properties of [(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 422.34 g/mol, XLogP of -0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 70867048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).