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

C19H35BN4O5 — CID 70876607

IUPAC[(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid
SMILESCCC(NC(=O)[C@H](C)NC(=O)C(N)C1CCCCC1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C19H35BN4O5/c1-3-14(19(27)24-11-7-10-15(24)20(28)29)23-17(25)12(2)22-18(26)16(21)13-8-5-4-6-9-13/h12-16,28-29H,3-11,21H2,1-2H3,(H,22,26)(H,23,25)/t12-,14?,15-,16?/m0/s1
InChIKeyLVNARYLUGHLFSR-IYOFFGIQSA-N
MW410.32 g/mol
LogP-0.70
Rot. Bonds8

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

[(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 70876607) has the molecular formula C19H35BN4O5 and a molecular weight of 410.32 g/mol. Its IUPAC name is [(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID70876607
Molecular FormulaC19H35BN4O5
Molecular Weight410.32 g/mol
Exact Mass410.27
IUPAC Name[(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid
SMILESCCC(NC(=O)[C@H](C)NC(=O)C(N)C1CCCCC1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C19H35BN4O5/c1-3-14(19(27)24-11-7-10-15(24)20(28)29)23-17(25)12(2)22-18(26)16(21)13-8-5-4-6-9-13/h12-16,28-29H,3-11,21H2,1-2H3,(H,22,26)(H,23,25)/t12-,14?,15-,16?/m0/s1
InChIKeyLVNARYLUGHLFSR-IYOFFGIQSA-N
XLogP-0.70
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 70867048
[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 11368811
[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid
CID 59336843
[(2R)-1-[(2S)-2-amino-3-cyclopropylpropanoyl]pyrrolidin-2-yl]boronic acid
CID 24804309
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18500698
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18500678
[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid
CID 171429235
[1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
CID 66777084
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 56960027
2-[4-[2-[[2-[[(2S)-1-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 174091735
methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate
CID 126679555
[1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid
CID 143049678

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid (CID 70876607) is [(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid is CCC(NC(=O)[C@H](C)NC(=O)C(N)C1CCCCC1)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is LVNARYLUGHLFSR-IYOFFGIQSA-N. The full InChI is InChI=1S/C19H35BN4O5/c1-3-14(19(27)24-11-7-10-15(24)20(28)29)23-17(25)12(2)22-18(26)16(21)13-8-5-4-6-9-13/h12-16,28-29H,3-11,21H2,1-2H3,(H,22,26)(H,23,25)/t12-,14?,15-,16?/m0/s1.
What are the key properties of [(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 410.32 g/mol, XLogP of -0.70, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 70876607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).