[9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C69H77ClFN12O11S+ — CID 122184521

IUPAC[9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)CCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C69H76ClFN12O11S/c1-82(2)48-18-21-52-58(41-48)94-59-42-49(83(3)4)19-22-53(59)62(52)51-20-15-45(40-54(51)66(87)88)64(85)73-28-7-32-90-34-36-92-37-35-91-33-8-29-74-65(86)56(39-44-13-16-46(17-14-44)80-81-72)78-61(84)25-30-75-67(89)69(43-47-9-5-12-60(77-47)79-68-76-31-38-95-68)26-23-50(24-27-69)93-57-11-6-10-55(70)63(57)71/h5-6,9-22,31,38,40-42,50,56H,7-8,23-30,32-37,39,43H2,1-4H3,(H5-,73,74,75,76,77,78,79,84,85,86,87,88,89)/p+1/t50?,56-,69?/m1/s1
InChIKeyCDWKMYVLKUNTKV-DFURBKOASA-O
MW1336.97 g/mol
LogP10.49
Rot. Bonds33

About [9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 122184521) has the molecular formula C69H77ClFN12O11S+ and a molecular weight of 1336.97 g/mol. Its IUPAC name is [9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID122184521
Molecular FormulaC69H77ClFN12O11S+
Molecular Weight1336.97 g/mol
Exact Mass1335.52
IUPAC Name[9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)CCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C69H76ClFN12O11S/c1-82(2)48-18-21-52-58(41-48)94-59-42-49(83(3)4)19-22-53(59)62(52)51-20-15-45(40-54(51)66(87)88)64(85)73-28-7-32-90-34-36-92-37-35-91-33-8-29-74-65(86)56(39-44-13-16-46(17-14-44)80-81-72)78-61(84)25-30-75-67(89)69(43-47-9-5-12-60(77-47)79-68-76-31-38-95-68)26-23-50(24-27-69)93-57-11-6-10-55(70)63(57)71/h5-6,9-22,31,38,40-42,50,56H,7-8,23-30,32-37,39,43H2,1-4H3,(H5-,73,74,75,76,77,78,79,84,85,86,87,88,89)/p+1/t50?,56-,69?/m1/s1
InChIKeyCDWKMYVLKUNTKV-DFURBKOASA-O
XLogP10.49
TPSA296.58 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001336.97
LogP ≤ 510.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

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CID 177642972
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CID 177645401
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CID 148318202
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CID 156882484
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CID 156882495
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CID 156882545
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CID 156882555
CID 156882555

Frequently Asked Questions

What is the IUPAC name of [9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 122184521) is [9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)CCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is CDWKMYVLKUNTKV-DFURBKOASA-O. The full InChI is InChI=1S/C69H76ClFN12O11S/c1-82(2)48-18-21-52-58(41-48)94-59-42-49(83(3)4)19-22-53(59)62(52)51-20-15-45(40-54(51)66(87)88)64(85)73-28-7-32-90-34-36-92-37-35-91-33-8-29-74-65(86)56(39-44-13-16-46(17-14-44)80-81-72)78-61(84)25-30-75-67(89)69(43-47-9-5-12-60(77-47)79-68-76-31-38-95-68)26-23-50(24-27-69)93-57-11-6-10-55(70)63(57)71/h5-6,9-22,31,38,40-42,50,56H,7-8,23-30,32-37,39,43H2,1-4H3,(H5-,73,74,75,76,77,78,79,84,85,86,87,88,89)/p+1/t50?,56-,69?/m1/s1.
What are the key properties of [9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1336.97 g/mol, XLogP of 10.49, 33 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[3-[2-[2-[3-[[(2R)-3-(4-azidophenyl)-2-[3-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]propanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 122184521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).