[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid

C20H38B2N4O6 — CID 143049697

IUPAC[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid
SMILESCN[C@@H](C)C(=O)N1CCCC1B(O)OC1C[C@@H](B(O)O)N(C(=O)[C@H](C)NC2CCCC2)C1
InChIInChI=1S/C20H38B2N4O6/c1-13(23-3)19(27)25-10-6-9-17(25)22(31)32-16-11-18(21(29)30)26(12-16)20(28)14(2)24-15-7-4-5-8-15/h13-18,23-24,29-31H,4-12H2,1-3H3/t13-,14-,16?,17?,18-/m0/s1
InChIKeyINUCOTXGCFSXTI-PIWGKLHWSA-N
MW452.17 g/mol
LogP-1.48
Rot. Bonds9

About [(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid

[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid (PubChem CID 143049697) has the molecular formula C20H38B2N4O6 and a molecular weight of 452.17 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid
PubChem CID143049697
Molecular FormulaC20H38B2N4O6
Molecular Weight452.17 g/mol
Exact Mass452.30
IUPAC Name[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid
SMILESCN[C@@H](C)C(=O)N1CCCC1B(O)OC1C[C@@H](B(O)O)N(C(=O)[C@H](C)NC2CCCC2)C1
InChIInChI=1S/C20H38B2N4O6/c1-13(23-3)19(27)25-10-6-9-17(25)22(31)32-16-11-18(21(29)30)26(12-16)20(28)14(2)24-15-7-4-5-8-15/h13-18,23-24,29-31H,4-12H2,1-3H3/t13-,14-,16?,17?,18-/m0/s1
InChIKeyINUCOTXGCFSXTI-PIWGKLHWSA-N
XLogP-1.48
TPSA134.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.17
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 11368811
2-(cycloheptylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 43236389
2-(cyclopentylamino)-1-piperidin-1-ylpropan-1-one
CID 43083612
1-(azepan-1-yl)-2-(cyclopentylamino)propan-1-one
CID 43087090
1-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)propan-1-one
CID 62637898
2-(cyclopentylamino)-1-morpholin-4-ylpropan-1-one
CID 43083614
[1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 78139880
(2S)-2-(cyclohexylamino)-1-morpholin-4-ylpropan-1-one
CID 51675158
[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid
CID 171429235
1-(azetidin-1-yl)-2-(methylamino)propan-1-one
CID 130546947
[(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 70867048
2-(methylamino)-N-[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]propanamide
CID 123953640

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid (CID 143049697) is [(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid is CN[C@@H](C)C(=O)N1CCCC1B(O)OC1C[C@@H](B(O)O)N(C(=O)[C@H](C)NC2CCCC2)C1.
What is the InChIKey of [(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid?
The InChIKey is INUCOTXGCFSXTI-PIWGKLHWSA-N. The full InChI is InChI=1S/C20H38B2N4O6/c1-13(23-3)19(27)25-10-6-9-17(25)22(31)32-16-11-18(21(29)30)26(12-16)20(28)14(2)24-15-7-4-5-8-15/h13-18,23-24,29-31H,4-12H2,1-3H3/t13-,14-,16?,17?,18-/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid has a molecular weight of 452.17 g/mol, XLogP of -1.48, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]-4-[hydroxy-[1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]boranyl]oxypyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 143049697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).