10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate

C71H83BN6O13S — CID 159275431

IUPAC10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCCC3C(=O)NC(CS(=O)(=O)[O-])C(=O)CCCCCCC(=O)NCCNC(=O)c3cc(CCCCc4ccc(C(=O)c5ccccc5)cc4)c(OC)c4c3COB4O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C71H83BN6O13S/c1-6-76(7-2)51-35-37-55-62(43-51)91-63-44-52(77(8-3)9-4)36-38-56(63)65(55)53-26-19-20-27-54(53)71(84)78-41-21-28-60(78)70(83)75-59(46-92(86,87)88)61(79)29-15-10-11-16-30-64(80)73-39-40-74-69(82)57-42-50(68(89-5)66-58(57)45-90-72(66)85)25-18-17-22-47-31-33-49(34-32-47)67(81)48-23-13-12-14-24-48/h12-14,19-20,23-24,26-27,31-38,42-44,59-60,85H,6-11,15-18,21-22,25,28-30,39-41,45-46H2,1-5H3,(H3-,73,74,75,80,82,83,86,87,88)
InChIKeyKYGATYZYBNBQFA-UHFFFAOYSA-N
MW1271.35 g/mol
LogP7.98
Rot. Bonds31

About 10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate

10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate (PubChem CID 159275431) has the molecular formula C71H83BN6O13S and a molecular weight of 1271.35 g/mol. Its IUPAC name is 10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate.

Molecular Properties

Compound Name10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate
PubChem CID159275431
Molecular FormulaC71H83BN6O13S
Molecular Weight1271.35 g/mol
Exact Mass1270.58
IUPAC Name10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCCC3C(=O)NC(CS(=O)(=O)[O-])C(=O)CCCCCCC(=O)NCCNC(=O)c3cc(CCCCc4ccc(C(=O)c5ccccc5)cc4)c(OC)c4c3COB4O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C71H83BN6O13S/c1-6-76(7-2)51-35-37-55-62(43-51)91-63-44-52(77(8-3)9-4)36-38-56(63)65(55)53-26-19-20-27-54(53)71(84)78-41-21-28-60(78)70(83)75-59(46-92(86,87)88)61(79)29-15-10-11-16-30-64(80)73-39-40-74-69(82)57-42-50(68(89-5)66-58(57)45-90-72(66)85)25-18-17-22-47-31-33-49(34-32-47)67(81)48-23-13-12-14-24-48/h12-14,19-20,23-24,26-27,31-38,42-44,59-60,85H,6-11,15-18,21-22,25,28-30,39-41,45-46H2,1-5H3,(H3-,73,74,75,80,82,83,86,87,88)
InChIKeyKYGATYZYBNBQFA-UHFFFAOYSA-N
XLogP7.98
TPSA257.03 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.35
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate with MolForge

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Related Compounds

3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate
CID 59523363
[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[(2R)-1-oxo-1-(5-oxohexylamino)-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 59523143
[9-[2-[4-[6-[[(2R)-1-[[5-[[5-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-6-oxohexanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 59523222
3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate
CID 59523409
bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate
CID 123363819
[6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118406141
(2R)-N-[1-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carboxamide
CID 91006368
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[9-[2-[4-[4-[[6-[[(2S)-3-(4-benzoylphenyl)-1-[[1-[(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutyl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 44521743
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[9-[2-[4-[4-[[6-[[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-4-[[3-(2,4-difluorophenyl)sulfonylphenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 139251964

Frequently Asked Questions

What is the IUPAC name of 10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate?
The IUPAC name of 10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate (CID 159275431) is 10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate.
What is the SMILES notation for 10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate?
The canonical SMILES for 10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCCC3C(=O)NC(CS(=O)(=O)[O-])C(=O)CCCCCCC(=O)NCCNC(=O)c3cc(CCCCc4ccc(C(=O)c5ccccc5)cc4)c(OC)c4c3COB4O)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of 10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate?
The InChIKey is KYGATYZYBNBQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H83BN6O13S/c1-6-76(7-2)51-35-37-55-62(43-51)91-63-44-52(77(8-3)9-4)36-38-56(63)65(55)53-26-19-20-27-54(53)71(84)78-41-21-28-60(78)70(83)75-59(46-92(86,87)88)61(79)29-15-10-11-16-30-64(80)73-39-40-74-69(82)57-42-50(68(89-5)66-58(57)45-90-72(66)85)25-18-17-22-47-31-33-49(34-32-47)67(81)48-23-13-12-14-24-48/h12-14,19-20,23-24,26-27,31-38,42-44,59-60,85H,6-11,15-18,21-22,25,28-30,39-41,45-46H2,1-5H3,(H3-,73,74,75,80,82,83,86,87,88).
What are the key properties of 10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate?
10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate has a molecular weight of 1271.35 g/mol, XLogP of 7.98, 31 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate is sourced from PubChem (CID 159275431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).