2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate

C65H79N7O9S2 — CID 58114968

IUPAC2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate
SMILESCc1ccccc1OCCOc1cc(CC(=S)CC(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)NCCCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)ccc1C
InChIInChI=1S/C65H79N7O9S2/c1-41-16-8-9-18-54(41)79-32-33-80-55-35-43(22-21-42(55)2)34-48(82)36-44(17-12-15-29-66-59(73)20-11-10-19-58-61-53(40-83-58)69-65(78)70-61)62(74)67-30-13-7-14-31-68-63(75)45-23-26-49(52(37-45)64(76)77)60-50-27-24-46(71(3)4)38-56(50)81-57-39-47(72(5)6)25-28-51(57)60/h8-9,16,18,21-28,35,37-39,44,53,58,61H,7,10-15,17,19-20,29-34,36,40H2,1-6H3,(H5-,66,67,68,69,70,73,74,75,76,77,78)
InChIKeyUPKIZGWECORDOO-UHFFFAOYSA-N
MW1166.52 g/mol
LogP8.39
Rot. Bonds30

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate (PubChem CID 58114968) has the molecular formula C65H79N7O9S2 and a molecular weight of 1166.52 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate
PubChem CID58114968
Molecular FormulaC65H79N7O9S2
Molecular Weight1166.52 g/mol
Exact Mass1165.54
IUPAC Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate
SMILESCc1ccccc1OCCOc1cc(CC(=S)CC(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)NCCCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)ccc1C
InChIInChI=1S/C65H79N7O9S2/c1-41-16-8-9-18-54(41)79-32-33-80-55-35-43(22-21-42(55)2)34-48(82)36-44(17-12-15-29-66-59(73)20-11-10-19-58-61-53(40-83-58)69-65(78)70-61)62(74)67-30-13-7-14-31-68-63(75)45-23-26-49(52(37-45)64(76)77)60-50-27-24-46(71(3)4)38-56(50)81-57-39-47(72(5)6)25-28-51(57)60/h8-9,16,18,21-28,35,37-39,44,53,58,61H,7,10-15,17,19-20,29-34,36,40H2,1-6H3,(H5-,66,67,68,69,70,73,74,75,76,77,78)
InChIKeyUPKIZGWECORDOO-UHFFFAOYSA-N
XLogP8.39
TPSA206.41 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.52
LogP ≤ 58.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate with MolForge

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Related Compounds

5-[5-[[2-amino-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptanoyl]amino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177498845
5-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 58661359
[9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58661360
[6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium
CID 58613126
[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
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate
CID 164540428
5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 10328736
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate
CID 59010904
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate
CID 139035304
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 171100326
5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
CID 159462934

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate?
The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate (CID 58114968) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate.
What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate?
The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate is Cc1ccccc1OCCOc1cc(CC(=S)CC(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)NCCCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)ccc1C.
What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate?
The InChIKey is UPKIZGWECORDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H79N7O9S2/c1-41-16-8-9-18-54(41)79-32-33-80-55-35-43(22-21-42(55)2)34-48(82)36-44(17-12-15-29-66-59(73)20-11-10-19-58-61-53(40-83-58)69-65(78)70-61)62(74)67-30-13-7-14-31-68-63(75)45-23-26-49(52(37-45)64(76)77)60-50-27-24-46(71(3)4)38-56(50)81-57-39-47(72(5)6)25-28-51(57)60/h8-9,16,18,21-28,35,37-39,44,53,58,61H,7,10-15,17,19-20,29-34,36,40H2,1-6H3,(H5-,66,67,68,69,70,73,74,75,76,77,78).
What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate?
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate has a molecular weight of 1166.52 g/mol, XLogP of 8.39, 30 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate is sourced from PubChem (CID 58114968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).