[(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

C29H46BN5O6 — CID 175051773

IUPAC[(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
SMILESCC(C)C=C(C#N)C(=O)NCCCCC(NC[C@H](NC(=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C29H46BN5O6/c1-19(2)15-23(17-31)28(38)32-14-10-9-13-24(33-18-25(21(5)36)34-27(37)20(3)4)29(39)35-26(30(40)41)16-22-11-7-6-8-12-22/h6-8,11-12,15,19-21,24-26,33,36,40-41H,9-10,13-14,16,18H2,1-5H3,(H,32,38)(H,34,37)(H,35,39)/t21-,24?,25+,26+/m1/s1
InChIKeyUIIXDLKDLMLJOR-AXAOGCOWSA-N
MW571.53 g/mol
LogP0.60
Rot. Bonds18

About [(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

[(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 (PubChem CID 175051773) has the molecular formula C29H46BN5O6 and a molecular weight of 571.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175051773
Molecular FormulaC29H46BN5O6
Molecular Weight571.53 g/mol
Exact Mass571.35
IUPAC Name[(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
SMILESCC(C)C=C(C#N)C(=O)NCCCCC(NC[C@H](NC(=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C29H46BN5O6/c1-19(2)15-23(17-31)28(38)32-14-10-9-13-24(33-18-25(21(5)36)34-27(37)20(3)4)29(39)35-26(30(40)41)16-22-11-7-6-8-12-22/h6-8,11-12,15,19-21,24-26,33,36,40-41H,9-10,13-14,16,18H2,1-5H3,(H,32,38)(H,34,37)(H,35,39)/t21-,24?,25+,26+/m1/s1
InChIKeyUIIXDLKDLMLJOR-AXAOGCOWSA-N
XLogP0.60
TPSA183.81 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 50.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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-[[6-[(2-cyano-4-methylpent-2-enoyl)amino]-2-[[(2S,3R)-3-hydroxy-2-(2-methylpropanoylamino)butyl]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-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid
CID 142596160
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
(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
[(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
[C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid
CID 174000664
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795
N,N'-bis[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]oxamide
CID 10345646
[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid
CID 169258199
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
CID 74765887
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18308915
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C=C(C#N)C(=O)NCCCCC(NC[C@H](NC(=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)B(O)O.
What is the InChIKey of [(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?
The InChIKey is UIIXDLKDLMLJOR-AXAOGCOWSA-N. The full InChI is InChI=1S/C29H46BN5O6/c1-19(2)15-23(17-31)28(38)32-14-10-9-13-24(33-18-25(21(5)36)34-27(37)20(3)4)29(39)35-26(30(40)41)16-22-11-7-6-8-12-22/h6-8,11-12,15,19-21,24-26,33,36,40-41H,9-10,13-14,16,18H2,1-5H3,(H,32,38)(H,34,37)(H,35,39)/t21-,24?,25+,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 571.53 g/mol, XLogP of 0.60, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 175051773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).