[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid

C22H39BN4O5 — CID 54580221

IUPAC[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C22H39BN4O5/c1-14(2)19(22(30)27-13-7-11-17(27)23(31)32)25-20(28)16-10-6-12-26(16)21(29)18(24)15-8-4-3-5-9-15/h14-19,31-32H,3-13,24H2,1-2H3,(H,25,28)/t16-,17-,18-,19-/m0/s1
InChIKeyQKESQDGDFLIEFK-VJANTYMQSA-N
MW450.39 g/mol
LogP0.03
Rot. Bonds7

About [(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 54580221) has the molecular formula C22H39BN4O5 and a molecular weight of 450.39 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID54580221
Molecular FormulaC22H39BN4O5
Molecular Weight450.39 g/mol
Exact Mass450.30
IUPAC Name[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C22H39BN4O5/c1-14(2)19(22(30)27-13-7-11-17(27)23(31)32)25-20(28)16-10-6-12-26(16)21(29)18(24)15-8-4-3-5-9-15/h14-19,31-32H,3-13,24H2,1-2H3,(H,25,28)/t16-,17-,18-,19-/m0/s1
InChIKeyQKESQDGDFLIEFK-VJANTYMQSA-N
XLogP0.03
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid (CID 54580221) is [(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is QKESQDGDFLIEFK-VJANTYMQSA-N. The full InChI is InChI=1S/C22H39BN4O5/c1-14(2)19(22(30)27-13-7-11-17(27)23(31)32)25-20(28)16-10-6-12-26(16)21(29)18(24)15-8-4-3-5-9-15/h14-19,31-32H,3-13,24H2,1-2H3,(H,25,28)/t16-,17-,18-,19-/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 450.39 g/mol, XLogP of 0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 54580221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).