[9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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

C75H78ClFN17O10S+ — CID 122184432

About [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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 122184432) has the molecular formula C75H78ClFN17O10S+ and a molecular weight of 1464.08 g/mol. Its IUPAC name is [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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: 122184432
• Molecular Formula: C75H78ClFN17O10S+
• Molecular Weight: 1464.08 g/mol
• Exact Mass: 1462.55
• IUPAC Name: [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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
• SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)[C@H](Cc4ccc(N=[N+]=[N-])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
• InChI: InChI=1S/C75H77ClFN17O10S/c1-93(2)50-25-28-54-62(41-50)104-63-42-51(94(3)4)26-29-55(63)66(54)53-27-20-46(40-56(53)72(100)101)69(97)81-34-6-5-12-58(68(78)96)86-71(99)60(39-45-18-23-48(24-19-45)90-92-80)87-70(98)59(38-44-16-21-47(22-17-44)89-91-79)85-65(95)15-9-35-82-73(102)75(43-49-10-7-14-64(84-49)88-74-83-36-37-105-74)32-30-52(31-33-75)103-61-13-8-11-57(76)67(61)77/h7-8,10-11,13-14,16-29,36-37,40-42,52,58-60H,5-6,9,12,15,30-35,38-39,43H2,1-4H3,(H8-,78,81,82,83,84,85,86,87,88,95,96,97,98,99,100,101,102)/p+1/t52?,58-,59-,60-,75?/m0/s1
• InChIKey: VAODJRFNNYWTNF-SXHRHMDOSA-O
• XLogP: 11.74
• TPSA: 389.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1464.08
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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 122184432) is [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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(N=[N+]=[N-])cc4)NC(=O)[C@H](Cc4ccc(N=[N+]=[N-])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-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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 VAODJRFNNYWTNF-SXHRHMDOSA-O. The full InChI is InChI=1S/C75H77ClFN17O10S/c1-93(2)50-25-28-54-62(41-50)104-63-42-51(94(3)4)26-29-55(63)66(54)53-27-20-46(40-56(53)72(100)101)69(97)81-34-6-5-12-58(68(78)96)86-71(99)60(39-45-18-23-48(24-19-45)90-92-80)87-70(98)59(38-44-16-21-47(22-17-44)89-91-79)85-65(95)15-9-35-82-73(102)75(43-49-10-7-14-64(84-49)88-74-83-36-37-105-74)32-30-52(31-33-75)103-61-13-8-11-57(76)67(61)77/h7-8,10-11,13-14,16-29,36-37,40-42,52,58-60H,5-6,9,12,15,30-35,38-39,43H2,1-4H3,(H8-,78,81,82,83,84,85,86,87,88,95,96,97,98,99,100,101,102)/p+1/t52?,58-,59-,60-,75?/m0/s1.

What are the key properties of [9-[4-[[(5S)-6-amino-5-[[(2S)-3-(4-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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 1464.08 g/mol, XLogP of 11.74, 32 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-azidophenyl)-2-[[(2S)-3-(4-azidophenyl)-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 122184432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).