[C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid

C25H34BN5O6 — CID 174000664

IUPAC[C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid
SMILESC=C(C#N)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)C(C)C)C(=O)/N=C(/Cc1ccccc1)B(O)O
InChIInChI=1S/C25H34BN5O6/c1-16(2)22(32)29-18(4)24(34)30-20(12-8-9-13-28-23(33)17(3)15-27)25(35)31-21(26(36)37)14-19-10-6-5-7-11-19/h5-7,10-11,16,18,20,36-37H,3,8-9,12-14H2,1-2,4H3,(H,28,33)(H,29,32)(H,30,34)/b31-21-/t18-,20-/m0/s1
InChIKeyRMHBDYLPHCKOIU-GLFLUELJSA-N
MW511.39 g/mol
LogP0.22
Rot. Bonds14

About [C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid

[C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid (PubChem CID 174000664) has the molecular formula C25H34BN5O6 and a molecular weight of 511.39 g/mol. Its IUPAC name is [C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid.

Molecular Properties

Compound Name[C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid
PubChem CID174000664
Molecular FormulaC25H34BN5O6
Molecular Weight511.39 g/mol
Exact Mass511.26
IUPAC Name[C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid
SMILESC=C(C#N)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)C(C)C)C(=O)/N=C(/Cc1ccccc1)B(O)O
InChIInChI=1S/C25H34BN5O6/c1-16(2)22(32)29-18(4)24(34)30-20(12-8-9-13-28-23(33)17(3)15-27)25(35)31-21(26(36)37)14-19-10-6-5-7-11-19/h5-7,10-11,16,18,20,36-37H,3,8-9,12-14H2,1-2,4H3,(H,28,33)(H,29,32)(H,30,34)/b31-21-/t18-,20-/m0/s1
InChIKeyRMHBDYLPHCKOIU-GLFLUELJSA-N
XLogP0.22
TPSA180.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.39
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid with MolForge

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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
[(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid
CID 142596160
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
potassium 2,6-bis[(2-phenylacetyl)amino]hexanoate
CID 23703834
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 7408579
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
(2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 58560099
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid
CID 70494365

Frequently Asked Questions

What is the IUPAC name of [C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid?
The IUPAC name of [C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid (CID 174000664) is [C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid.
What is the SMILES notation for [C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid?
The canonical SMILES for [C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid is C=C(C#N)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)C(C)C)C(=O)/N=C(/Cc1ccccc1)B(O)O.
What is the InChIKey of [C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid?
The InChIKey is RMHBDYLPHCKOIU-GLFLUELJSA-N. The full InChI is InChI=1S/C25H34BN5O6/c1-16(2)22(32)29-18(4)24(34)30-20(12-8-9-13-28-23(33)17(3)15-27)25(35)31-21(26(36)37)14-19-10-6-5-7-11-19/h5-7,10-11,16,18,20,36-37H,3,8-9,12-14H2,1-2,4H3,(H,28,33)(H,29,32)(H,30,34)/b31-21-/t18-,20-/m0/s1.
What are the key properties of [C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid?
[C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid has a molecular weight of 511.39 g/mol, XLogP of 0.22, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [C-benzyl-N-[(2S)-6-(2-cyanoprop-2-enoylamino)-2-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]hexanoyl]carbonimidoyl]boronic acid is sourced from PubChem (CID 174000664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).