1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten

C25H28BN2O6W- — CID 58277051

IUPAC1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten
SMILESCC(=[W])c1c(/C=[C-]/CCCCOc2ccc3c(c2)B(O)O[C@@H]3CN)n2c(c(C(=O)O)c1=O)CC2C
InChIInChI=1S/C25H28BN2O6.W/c1-3-17-20(28-15(2)12-21(28)23(24(17)29)25(30)31)8-6-4-5-7-11-33-16-9-10-18-19(13-16)26(32)34-22(18)14-27;/h8-10,13,15,22,32H,4-5,7,11-12,14,27H2,1-2H3,(H,30,31);/q-1;/t15?,22-;/m1./s1
InChIKeyAQEIEVWNRAJMMH-WQZSEIDWSA-N
MW647.16 g/mol
LogP1.53
Rot. Bonds10

About 1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten

1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten (PubChem CID 58277051) has the molecular formula C25H28BN2O6W- and a molecular weight of 647.16 g/mol. Its IUPAC name is 1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten.

Molecular Properties

Compound Name1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten
PubChem CID58277051
Molecular FormulaC25H28BN2O6W-
Molecular Weight647.16 g/mol
Exact Mass647.16
IUPAC Name1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten
SMILESCC(=[W])c1c(/C=[C-]/CCCCOc2ccc3c(c2)B(O)O[C@@H]3CN)n2c(c(C(=O)O)c1=O)CC2C
InChIInChI=1S/C25H28BN2O6.W/c1-3-17-20(28-15(2)12-21(28)23(24(17)29)25(30)31)8-6-4-5-7-11-33-16-9-10-18-19(13-16)26(32)34-22(18)14-27;/h8-10,13,15,22,32H,4-5,7,11-12,14,27H2,1-2H3,(H,30,31);/q-1;/t15?,22-;/m1./s1
InChIKeyAQEIEVWNRAJMMH-WQZSEIDWSA-N
XLogP1.53
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.16
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten with MolForge

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Launch Full Analysis

Related Compounds

(1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 157207276
acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol
CID 68646142
[3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate
CID 68646340
7-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane
CID 158653839
ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate
CID 59525310
3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid
CID 63068123
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
CID 2950389
bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone
CID 174585250
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one
CID 155667336
[(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine
CID 158447214
1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone
CID 142409466

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten?
The IUPAC name of 1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten (CID 58277051) is 1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten.
What is the SMILES notation for 1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten?
The canonical SMILES for 1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten is CC(=[W])c1c(/C=[C-]/CCCCOc2ccc3c(c2)B(O)O[C@@H]3CN)n2c(c(C(=O)O)c1=O)CC2C.
What is the InChIKey of 1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten?
The InChIKey is AQEIEVWNRAJMMH-WQZSEIDWSA-N. The full InChI is InChI=1S/C25H28BN2O6.W/c1-3-17-20(28-15(2)12-21(28)23(24(17)29)25(30)31)8-6-4-5-7-11-33-16-9-10-18-19(13-16)26(32)34-22(18)14-27;/h8-10,13,15,22,32H,4-5,7,11-12,14,27H2,1-2H3,(H,30,31);/q-1;/t15?,22-;/m1./s1.
What are the key properties of 1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten?
1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten has a molecular weight of 647.16 g/mol, XLogP of 1.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten is sourced from PubChem (CID 58277051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).