[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

C87H99N12O15S2+ — CID 139251942

About [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

[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 (PubChem CID 139251942) has the molecular formula C87H99N12O15S2+ and a molecular weight of 1616.95 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 139251942
• Molecular Formula: C87H99N12O15S2+
• Molecular Weight: 1616.95 g/mol
• Exact Mass: 1615.68
• IUPAC Name: [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
• SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)NCCCCCC(=O)N[C@@H](Cc4ccc(C(=O)c5ccccc5)cc4)C(=O)NCc4cn([C@@H](Cc5ccc(O)cc5)C(O)CN(CC(C)C)S(=O)(=O)c5ccc(S(=O)(=O)c6ccc([N+](=O)[O-])cc6)cc5)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C87H98N12O15S2/c1-7-93(8-2)66-32-42-74-79(53-66)114-80-54-67(94(9-3)10-4)33-43-75(80)84(74)72-21-16-17-22-73(72)87(107)96-49-47-95(48-50-96)83(104)45-44-81(102)88-46-18-12-15-23-82(103)90-76(51-60-24-28-63(29-25-60)85(105)62-19-13-11-14-20-62)86(106)89-55-64-57-98(92-91-64)77(52-61-26-34-68(100)35-27-61)78(101)58-97(56-59(5)6)116(112,113)71-40-38-70(39-41-71)115(110,111)69-36-30-65(31-37-69)99(108)109/h11,13-14,16-17,19-22,24-43,53-54,57,59,76-78,101H,7-10,12,15,18,23,44-52,55-56,58H2,1-6H3,(H3-,88,89,90,100,102,103,106)/p+1/t76-,77-,78?/m0/s1
• InChIKey: ATPXARCVBIMPAF-RXAUEBKISA-O
• XLogP: 10.41
• TPSA: 350.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.95
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)NCCCCCC(=O)N[C@@H](Cc4ccc(C(=O)c5ccccc5)cc4)C(=O)NCc4cn([C@@H](Cc5ccc(O)cc5)C(O)CN(CC(C)C)S(=O)(=O)c5ccc(S(=O)(=O)c6ccc([N+](=O)[O-])cc6)cc5)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of [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?

The InChIKey is ATPXARCVBIMPAF-RXAUEBKISA-O. The full InChI is InChI=1S/C87H98N12O15S2/c1-7-93(8-2)66-32-42-74-79(53-66)114-80-54-67(94(9-3)10-4)33-43-75(80)84(74)72-21-16-17-22-73(72)87(107)96-49-47-95(48-50-96)83(104)45-44-81(102)88-46-18-12-15-23-82(103)90-76(51-60-24-28-63(29-25-60)85(105)62-19-13-11-14-20-62)86(106)89-55-64-57-98(92-91-64)77(52-61-26-34-68(100)35-27-61)78(101)58-97(56-59(5)6)116(112,113)71-40-38-70(39-41-71)115(110,111)69-36-30-65(31-37-69)99(108)109/h11,13-14,16-17,19-22,24-43,53-54,57,59,76-78,101H,7-10,12,15,18,23,44-52,55-56,58H2,1-6H3,(H3-,88,89,90,100,102,103,106)/p+1/t76-,77-,78?/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 1616.95 g/mol, XLogP of 10.41, 37 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 139251942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).