[9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C76H106N14O19PS+ — CID 57398757

About [9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 57398757) has the molecular formula C76H106N14O19PS+ and a molecular weight of 1582.80 g/mol. Its IUPAC name is [9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 57398757
• Molecular Formula: C76H106N14O19PS+
• Molecular Weight: 1582.80 g/mol
• Exact Mass: 1581.72
• IUPAC Name: [9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CCOP(=O)(CCOCCOCCOCCOC(=O)NCc1cn(CCCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)nn1)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C76H105N14O19PS/c1-6-107-110(102,109-57-26-22-54(23-27-57)90(100)101)45-44-105-41-40-103-38-39-104-42-43-106-76(99)81-49-53-50-89(86-85-53)37-17-9-15-33-78-68(92)31-32-69(93)82-62(18-12-16-34-77-67(91)20-11-7-10-19-66-71-63(51-111-66)83-75(98)84-71)73(95)80-36-14-8-13-35-79-72(94)52-21-28-58(61(46-52)74(96)97)70-59-29-24-55(87(2)3)47-64(59)108-65-48-56(88(4)5)25-30-60(65)70/h21-30,46-48,50,62-63,66,71H,6-20,31-45,49,51H2,1-5H3,(H8-,77,78,79,80,81,82,83,84,91,92,93,94,95,96,97,98,99)/p+1/t62-,63-,66-,71-,110?/m0/s1
• InChIKey: XQKOSIMBVSXDSN-YGBBJINDSA-O
• XLogP: 7.76
• TPSA: 418.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 51
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1582.80
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 57398757) is [9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CCOP(=O)(CCOCCOCCOCCOC(=O)NCc1cn(CCCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)nn1)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is XQKOSIMBVSXDSN-YGBBJINDSA-O. The full InChI is InChI=1S/C76H105N14O19PS/c1-6-107-110(102,109-57-26-22-54(23-27-57)90(100)101)45-44-105-41-40-103-38-39-104-42-43-106-76(99)81-49-53-50-89(86-85-53)37-17-9-15-33-78-68(92)31-32-69(93)82-62(18-12-16-34-77-67(91)20-11-7-10-19-66-71-63(51-111-66)83-75(98)84-71)73(95)80-36-14-8-13-35-79-72(94)52-21-28-58(61(46-52)74(96)97)70-59-29-24-55(87(2)3)47-64(59)108-65-48-56(88(4)5)25-30-60(65)70/h21-30,46-48,50,62-63,66,71H,6-20,31-45,49,51H2,1-5H3,(H8-,77,78,79,80,81,82,83,84,91,92,93,94,95,96,97,98,99)/p+1/t62-,63-,66-,71-,110?/m0/s1.

What are the key properties of [9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1582.80 g/mol, XLogP of 7.76, 51 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 57398757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).