[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

C78H86ClFN11O9+ — CID 44521743

IUPAC[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
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)NCCCCCC(=O)N[C@@H](Cc4ccc(C(=O)c5ccccc5)cc4)C(=O)NCc4cn(CC(O)[C@H](Cc5ccccc5)NC(=O)c5ccc(F)cc5Cl)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C78H85ClFN11O9/c1-5-87(6-2)58-32-35-63-69(47-58)100-70-48-59(88(7-3)8-4)33-36-64(70)74(63)60-24-17-18-25-61(60)78(99)90-42-40-89(41-43-90)73(95)38-37-71(93)81-39-19-11-16-26-72(94)83-67(45-53-27-29-55(30-28-53)75(96)54-22-14-10-15-23-54)77(98)82-49-57-50-91(86-85-57)51-68(92)66(44-52-20-12-9-13-21-52)84-76(97)62-34-31-56(80)46-65(62)79/h9-10,12-15,17-18,20-25,27-36,46-48,50,66-68,92H,5-8,11,16,19,26,37-45,49,51H2,1-4H3,(H3-,81,82,83,84,93,94,97,98)/p+1/t66-,67-,68?/m0/s1
InChIKeyGDVBYCWXRRHWBQ-OSRYIIQMSA-O
MW1376.06 g/mol
LogP9.67
Rot. Bonds31

About [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

[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 (PubChem CID 44521743) has the molecular formula C78H86ClFN11O9+ and a molecular weight of 1376.06 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID44521743
Molecular FormulaC78H86ClFN11O9+
Molecular Weight1376.06 g/mol
Exact Mass1374.63
IUPAC Name[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
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)NCCCCCC(=O)N[C@@H](Cc4ccc(C(=O)c5ccccc5)cc4)C(=O)NCc4cn(CC(O)[C@H](Cc5ccccc5)NC(=O)c5ccc(F)cc5Cl)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C78H85ClFN11O9/c1-5-87(6-2)58-32-35-63-69(47-58)100-70-48-59(88(7-3)8-4)33-36-64(70)74(63)60-24-17-18-25-61(60)78(99)90-42-40-89(41-43-90)73(95)38-37-71(93)81-39-19-11-16-26-72(94)83-67(45-53-27-29-55(30-28-53)75(96)54-22-14-10-15-23-54)77(98)82-49-57-50-91(86-85-57)51-68(92)66(44-52-20-12-9-13-21-52)84-76(97)62-34-31-56(80)46-65(62)79/h9-10,12-15,17-18,20-25,27-36,46-48,50,66-68,92H,5-8,11,16,19,26,37-45,49,51H2,1-4H3,(H3-,81,82,83,84,93,94,97,98)/p+1/t66-,67-,68?/m0/s1
InChIKeyGDVBYCWXRRHWBQ-OSRYIIQMSA-O
XLogP9.67
TPSA244.42 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.06
LogP ≤ 59.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [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 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

[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
[9-[2-[4-[4-[[6-[[(2S)-3-(4-benzoylphenyl)-1-[[1-[(2S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[2-methylpropyl-[4-(4-nitrophenyl)sulfonylphenyl]sulfonylamino]butan-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 139251942
[9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;N,N-dimethyl-5-methylsulfonylnaphthalen-1-amine
CID 139251958
[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-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline
CID 139251937
[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
2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate
CID 59523373
[6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 102150491
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
[6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118406141
[9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 54770940
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)NCCCCCC(=O)N[C@@H](Cc4ccc(C(=O)c5ccccc5)cc4)C(=O)NCc4cn(CC(O)[C@H](Cc5ccccc5)NC(=O)c5ccc(F)cc5Cl)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [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?
The InChIKey is GDVBYCWXRRHWBQ-OSRYIIQMSA-O. The full InChI is InChI=1S/C78H85ClFN11O9/c1-5-87(6-2)58-32-35-63-69(47-58)100-70-48-59(88(7-3)8-4)33-36-64(70)74(63)60-24-17-18-25-61(60)78(99)90-42-40-89(41-43-90)73(95)38-37-71(93)81-39-19-11-16-26-72(94)83-67(45-53-27-29-55(30-28-53)75(96)54-22-14-10-15-23-54)77(98)82-49-57-50-91(86-85-57)51-68(92)66(44-52-20-12-9-13-21-52)84-76(97)62-34-31-56(80)46-65(62)79/h9-10,12-15,17-18,20-25,27-36,46-48,50,66-68,92H,5-8,11,16,19,26,37-45,49,51H2,1-4H3,(H3-,81,82,83,84,93,94,97,98)/p+1/t66-,67-,68?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1376.06 g/mol, XLogP of 9.67, 31 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 44521743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).