[(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid

C24H38BN5O4S2 — CID 168919881

IUPAC[(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid
SMILESC/C=C(\C=C/CC)CCCC(NC(=O)C(CNSc1cnccn1)CC(=S)N1CCOCC1)B(O)O
InChIInChI=1S/C24H38BN5O4S2/c1-3-5-7-19(4-2)8-6-9-21(25(32)33)29-24(31)20(16-23(35)30-12-14-34-15-13-30)17-28-36-22-18-26-10-11-27-22/h4-5,7,10-11,18,20-21,28,32-33H,3,6,8-9,12-17H2,1-2H3,(H,29,31)/b7-5-,19-4+
InChIKeyCIBNQFCZYOTMLG-DILMWHCASA-N
MW535.55 g/mol
LogP2.32
Rot. Bonds15

About [(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid

[(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid (PubChem CID 168919881) has the molecular formula C24H38BN5O4S2 and a molecular weight of 535.55 g/mol. Its IUPAC name is [(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid.

Molecular Properties

Compound Name[(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid
PubChem CID168919881
Molecular FormulaC24H38BN5O4S2
Molecular Weight535.55 g/mol
Exact Mass535.25
IUPAC Name[(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid
SMILESC/C=C(\C=C/CC)CCCC(NC(=O)C(CNSc1cnccn1)CC(=S)N1CCOCC1)B(O)O
InChIInChI=1S/C24H38BN5O4S2/c1-3-5-7-19(4-2)8-6-9-21(25(32)33)29-24(31)20(16-23(35)30-12-14-34-15-13-30)17-28-36-22-18-26-10-11-27-22/h4-5,7,10-11,18,20-21,28,32-33H,3,6,8-9,12-17H2,1-2H3,(H,29,31)/b7-5-,19-4+
InChIKeyCIBNQFCZYOTMLG-DILMWHCASA-N
XLogP2.32
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid
CID 168919865
[[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid
CID 168919748
[1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052023
[1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052136
[(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
CID 168919882
N-(2-morpholin-4-yl-2-oxoethyl)pyrazine-2-carboxamide
CID 110741937
2-[(3-bromo-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 104777234
12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one
CID 88795607
3-morpholin-4-yl-2-pyrazin-2-ylsulfanylpropanamide
CID 22767808
4-morpholin-4-yl-4-sulfanylidenebutan-2-one
CID 126484570
morpholin-4-yl-(1-pyrazin-2-ylazetidin-3-yl)methanone
CID 163352710
N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]-3-phenylprop-2-ynamide
CID 97011203

Frequently Asked Questions

What is the IUPAC name of [(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid?
The IUPAC name of [(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid (CID 168919881) is [(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid.
What is the SMILES notation for [(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid?
The canonical SMILES for [(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid is C/C=C(\C=C/CC)CCCC(NC(=O)C(CNSc1cnccn1)CC(=S)N1CCOCC1)B(O)O.
What is the InChIKey of [(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid?
The InChIKey is CIBNQFCZYOTMLG-DILMWHCASA-N. The full InChI is InChI=1S/C24H38BN5O4S2/c1-3-5-7-19(4-2)8-6-9-21(25(32)33)29-24(31)20(16-23(35)30-12-14-34-15-13-30)17-28-36-22-18-26-10-11-27-22/h4-5,7,10-11,18,20-21,28,32-33H,3,6,8-9,12-17H2,1-2H3,(H,29,31)/b7-5-,19-4+.
What are the key properties of [(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid?
[(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid has a molecular weight of 535.55 g/mol, XLogP of 2.32, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,5Z)-5-ethylidene-1-[[4-morpholin-4-yl-2-[(pyrazin-2-ylsulfanylamino)methyl]-4-sulfanylidenebutanoyl]amino]non-6-enyl]boronic acid is sourced from PubChem (CID 168919881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).