[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

C81H94F2N11O12S2+ — CID 139251964

About [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

[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 (PubChem CID 139251964) has the molecular formula C81H94F2N11O12S2+ and a molecular weight of 1515.84 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 139251964
• Molecular Formula: C81H94F2N11O12S2+
• Molecular Weight: 1515.84 g/mol
• Exact Mass: 1514.65
• IUPAC Name: [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
• 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](C)C(O)CN(CC(C)C)S(=O)(=O)c5cccc(S(=O)(=O)c6ccc(F)cc6F)c5)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C81H93F2N11O12S2/c1-8-89(9-2)61-33-35-67-72(47-61)106-73-48-62(90(10-3)11-4)34-36-68(73)78(67)65-25-17-18-26-66(65)81(101)92-43-41-91(42-44-92)77(98)39-38-75(96)84-40-19-13-16-27-76(97)86-70(45-56-28-30-58(31-29-56)79(99)57-21-14-12-15-22-57)80(100)85-50-60-52-94(88-87-60)55(7)71(95)53-93(51-54(5)6)108(104,105)64-24-20-23-63(49-64)107(102,103)74-37-32-59(82)46-69(74)83/h12,14-15,17-18,20-26,28-37,46-49,52,54-55,70-71,95H,8-11,13,16,19,27,38-45,50-51,53H2,1-7H3,(H2-,84,85,86,96,97,100)/p+1/t55-,70-,71?/m0/s1
• InChIKey: JEMXGKOTJHNXFD-XBHLBAOHSA-O
• XLogP: 9.85
• TPSA: 286.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.84
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 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](C)C(O)CN(CC(C)C)S(=O)(=O)c5cccc(S(=O)(=O)c6ccc(F)cc6F)c5)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)-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?

The InChIKey is JEMXGKOTJHNXFD-XBHLBAOHSA-O. The full InChI is InChI=1S/C81H93F2N11O12S2/c1-8-89(9-2)61-33-35-67-72(47-61)106-73-48-62(90(10-3)11-4)34-36-68(73)78(67)65-25-17-18-26-66(65)81(101)92-43-41-91(42-44-92)77(98)39-38-75(96)84-40-19-13-16-27-76(97)86-70(45-56-28-30-58(31-29-56)79(99)57-21-14-12-15-22-57)80(100)85-50-60-52-94(88-87-60)55(7)71(95)53-93(51-54(5)6)108(104,105)64-24-20-23-63(49-64)107(102,103)74-37-32-59(82)46-69(74)83/h12,14-15,17-18,20-26,28-37,46-49,52,54-55,70-71,95H,8-11,13,16,19,27,38-45,50-51,53H2,1-7H3,(H2-,84,85,86,96,97,100)/p+1/t55-,70-,71?/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 1515.84 g/mol, XLogP of 9.85, 34 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 139251964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).