[(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid

C23H33BN4O5 — CID 142596160

IUPAC[(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid
SMILESCC(=O)N[C@@H](CCCCNC(=O)/C(C#N)=C/C(C)C)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C23H33BN4O5/c1-16(2)13-19(15-25)22(30)26-12-8-7-11-20(27-17(3)29)23(31)28-21(24(32)33)14-18-9-5-4-6-10-18/h4-6,9-10,13,16,20-21,32-33H,7-8,11-12,14H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b19-13+/t20-,21-/m0/s1
InChIKeyNEWHOOMLTCXQBI-YBUCYZLGSA-N
MW456.35 g/mol
LogP0.62
Rot. Bonds13

About [(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid

[(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid (PubChem CID 142596160) has the molecular formula C23H33BN4O5 and a molecular weight of 456.35 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid
PubChem CID142596160
Molecular FormulaC23H33BN4O5
Molecular Weight456.35 g/mol
Exact Mass456.25
IUPAC Name[(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid
SMILESCC(=O)N[C@@H](CCCCNC(=O)/C(C#N)=C/C(C)C)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C23H33BN4O5/c1-16(2)13-19(15-25)22(30)26-12-8-7-11-20(27-17(3)29)23(31)28-21(24(32)33)14-18-9-5-4-6-10-18/h4-6,9-10,13,16,20-21,32-33H,7-8,11-12,14H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b19-13+/t20-,21-/m0/s1
InChIKeyNEWHOOMLTCXQBI-YBUCYZLGSA-N
XLogP0.62
TPSA151.55 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-[[6-[(2-cyano-4-methylpent-2-enoyl)amino]-2-[[(2S,3R)-3-hydroxy-2-(2-methylpropanoylamino)butyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid
CID 175051773
(E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide
CID 142596561
N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 140887960
[(1R)-1-[[(2S)-3-[3-[[(E)-2-cyano-4-methylpent-2-enoyl]-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid
CID 142596432
(2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide
CID 91031779
(2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide
CID 175051907
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid (CID 142596160) is [(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid is CC(=O)N[C@@H](CCCCNC(=O)/C(C#N)=C/C(C)C)C(=O)N[C@@H](Cc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is NEWHOOMLTCXQBI-YBUCYZLGSA-N. The full InChI is InChI=1S/C23H33BN4O5/c1-16(2)13-19(15-25)22(30)26-12-8-7-11-20(27-17(3)29)23(31)28-21(24(32)33)14-18-9-5-4-6-10-18/h4-6,9-10,13,16,20-21,32-33H,7-8,11-12,14H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b19-13+/t20-,21-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid?
[(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 456.35 g/mol, XLogP of 0.62, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 142596160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).