[9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C89H88ClFN11O12S+ — CID 122184433

IUPAC[9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccc(C(=O)c5ccccc5)cc4)NC(=O)[C@H](Cc4ccc(C(=O)c5ccccc5)cc4)NC(=O)CCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)C(N)=O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C89H87ClFN11O12S/c1-101(2)62-35-38-66-74(51-62)114-75-52-63(102(3)4)36-39-67(75)78(66)65-37-34-60(50-68(65)86(110)111)83(107)93-44-12-11-22-70(82(92)106)98-85(109)72(49-55-28-32-59(33-29-55)81(105)57-18-9-6-10-19-57)99-84(108)71(48-54-26-30-58(31-27-54)80(104)56-16-7-5-8-17-56)97-77(103)25-15-45-94-87(112)89(53-61-20-13-24-76(96-61)100-88-95-46-47-115-88)42-40-64(41-43-89)113-73-23-14-21-69(90)79(73)91/h5-10,13-14,16-21,23-24,26-39,46-47,50-52,64,70-72H,11-12,15,22,25,40-45,48-49,53H2,1-4H3,(H8-,92,93,94,95,96,97,98,99,100,103,106,107,108,109,110,111,112)/p+1/t64?,70-,71-,72-,89?/m0/s1
InChIKeyRZCYNAMYHOXYCD-WZXBJFPCSA-O
MW1590.27 g/mol
LogP12.32
Rot. Bonds34

About [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 122184433) has the molecular formula C89H88ClFN11O12S+ and a molecular weight of 1590.27 g/mol. Its IUPAC name is [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID122184433
Molecular FormulaC89H88ClFN11O12S+
Molecular Weight1590.27 g/mol
Exact Mass1588.60
IUPAC Name[9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccc(C(=O)c5ccccc5)cc4)NC(=O)[C@H](Cc4ccc(C(=O)c5ccccc5)cc4)NC(=O)CCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)C(N)=O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C89H87ClFN11O12S/c1-101(2)62-35-38-66-74(51-62)114-75-52-63(102(3)4)36-39-67(75)78(66)65-37-34-60(50-68(65)86(110)111)83(107)93-44-12-11-22-70(82(92)106)98-85(109)72(49-55-28-32-59(33-29-55)81(105)57-18-9-6-10-19-57)99-84(108)71(48-54-26-30-58(31-27-54)80(104)56-16-7-5-8-17-56)97-77(103)25-15-45-94-87(112)89(53-61-20-13-24-76(96-61)100-88-95-46-47-115-88)42-40-64(41-43-89)113-73-23-14-21-69(90)79(73)91/h5-10,13-14,16-21,23-24,26-39,46-47,50-52,64,70-72H,11-12,15,22,25,40-45,48-49,53H2,1-4H3,(H8-,92,93,94,95,96,97,98,99,100,103,106,107,108,109,110,111,112)/p+1/t64?,70-,71-,72-,89?/m0/s1
InChIKeyRZCYNAMYHOXYCD-WZXBJFPCSA-O
XLogP12.32
TPSA326.46 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001590.27
LogP ≤ 512.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 122184433) is [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccc(C(=O)c5ccccc5)cc4)NC(=O)[C@H](Cc4ccc(C(=O)c5ccccc5)cc4)NC(=O)CCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)C(N)=O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is RZCYNAMYHOXYCD-WZXBJFPCSA-O. The full InChI is InChI=1S/C89H87ClFN11O12S/c1-101(2)62-35-38-66-74(51-62)114-75-52-63(102(3)4)36-39-67(75)78(66)65-37-34-60(50-68(65)86(110)111)83(107)93-44-12-11-22-70(82(92)106)98-85(109)72(49-55-28-32-59(33-29-55)81(105)57-18-9-6-10-19-57)99-84(108)71(48-54-26-30-58(31-27-54)80(104)56-16-7-5-8-17-56)97-77(103)25-15-45-94-87(112)89(53-61-20-13-24-76(96-61)100-88-95-46-47-115-88)42-40-64(41-43-89)113-73-23-14-21-69(90)79(73)91/h5-10,13-14,16-21,23-24,26-39,46-47,50-52,64,70-72H,11-12,15,22,25,40-45,48-49,53H2,1-4H3,(H8-,92,93,94,95,96,97,98,99,100,103,106,107,108,109,110,111,112)/p+1/t64?,70-,71-,72-,89?/m0/s1.
What are the key properties of [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1590.27 g/mol, XLogP of 12.32, 34 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 122184433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).