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

C75H80ClFN11O10S+ — CID 122184608

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

[9-[4-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 122184608) has the molecular formula C75H80ClFN11O10S+ and a molecular weight of 1382.05 g/mol. Its IUPAC name is [9-[4-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[4-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 122184608
• Molecular Formula: C75H80ClFN11O10S+
• Molecular Weight: 1382.05 g/mol
• Exact Mass: 1380.55
• IUPAC Name: [9-[4-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]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](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)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/C75H79ClFN11O10S/c1-87(2)50-27-30-54-62(43-50)98-63-44-51(88(3)4)28-31-55(63)66(54)53-29-26-48(42-56(53)72(94)95)69(91)79-36-12-11-22-58(68(78)90)84-71(93)60(41-47-18-9-6-10-19-47)85-70(92)59(40-46-16-7-5-8-17-46)83-65(89)25-15-37-80-73(96)75(45-49-20-13-24-64(82-49)86-74-81-38-39-99-74)34-32-52(33-35-75)97-61-23-14-21-57(76)67(61)77/h5-10,13-14,16-21,23-24,26-31,38-39,42-44,52,58-60H,11-12,15,22,25,32-37,40-41,45H2,1-4H3,(H8-,78,79,80,81,82,83,84,85,86,89,90,91,92,93,94,95,96)/p+1/t52?,58-,59-,60-,75?/m0/s1
• InChIKey: UWFXBLOCRMTTTR-SXHRHMDOSA-O
• XLogP: 9.86
• TPSA: 292.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1382.05
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [9-[4-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 122184608) is [9-[4-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]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)-2-[[(2S)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[4-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]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](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)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)-2-[[(2S)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is UWFXBLOCRMTTTR-SXHRHMDOSA-O. The full InChI is InChI=1S/C75H79ClFN11O10S/c1-87(2)50-27-30-54-62(43-50)98-63-44-51(88(3)4)28-31-55(63)66(54)53-29-26-48(42-56(53)72(94)95)69(91)79-36-12-11-22-58(68(78)90)84-71(93)60(41-47-18-9-6-10-19-47)85-70(92)59(40-46-16-7-5-8-17-46)83-65(89)25-15-37-80-73(96)75(45-49-20-13-24-64(82-49)86-74-81-38-39-99-74)34-32-52(33-35-75)97-61-23-14-21-57(76)67(61)77/h5-10,13-14,16-21,23-24,26-31,38-39,42-44,52,58-60H,11-12,15,22,25,32-37,40-41,45H2,1-4H3,(H8-,78,79,80,81,82,83,84,85,86,89,90,91,92,93,94,95,96)/p+1/t52?,58-,59-,60-,75?/m0/s1.

What are the key properties of [9-[4-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[4-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1382.05 g/mol, XLogP of 9.86, 30 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 122184608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).