6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide

C63H79ClN9O6+ — CID 157369267

IUPAC6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
SMILESCCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)NC4C(CO)OC(n5cnc6c(N(C)C)ncnc65)C4O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C63H78ClN9O6/c1-9-10-17-35-71-48-24-15-13-22-45(48)62(2,3)51(71)33-29-42-20-19-21-43(54(42)64)30-34-52-63(4,5)46-23-14-16-25-49(46)72(52)36-18-11-12-26-53(75)68-47(37-41-27-31-44(78-8)32-28-41)60(77)69-55-50(38-74)79-61(57(55)76)73-40-67-56-58(70(6)7)65-39-66-59(56)73/h13-16,22-25,27-34,39-40,47,50,55,57,61,74,76H,9-12,17-21,26,35-38H2,1-8H3,(H-,68,69,75,77)/p+1/t47-,50?,55?,57?,61?/m0/s1
InChIKeyZBOOLHIZWHBTBK-YPCCXYTBSA-O
MW1093.83 g/mol
LogP10.03
Rot. Bonds22

About 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide

6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide (PubChem CID 157369267) has the molecular formula C63H79ClN9O6+ and a molecular weight of 1093.83 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
PubChem CID157369267
Molecular FormulaC63H79ClN9O6+
Molecular Weight1093.83 g/mol
Exact Mass1092.58
IUPAC Name6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
SMILESCCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)NC4C(CO)OC(n5cnc6c(N(C)C)ncnc65)C4O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C63H78ClN9O6/c1-9-10-17-35-71-48-24-15-13-22-45(48)62(2,3)51(71)33-29-42-20-19-21-43(54(42)64)30-34-52-63(4,5)46-23-14-16-25-49(46)72(52)36-18-11-12-26-53(75)68-47(37-41-27-31-44(78-8)32-28-41)60(77)69-55-50(38-74)79-61(57(55)76)73-40-67-56-58(70(6)7)65-39-66-59(56)73/h13-16,22-25,27-34,39-40,47,50,55,57,61,74,76H,9-12,17-21,26,35-38H2,1-8H3,(H-,68,69,75,77)/p+1/t47-,50?,55?,57?,61?/m0/s1
InChIKeyZBOOLHIZWHBTBK-YPCCXYTBSA-O
XLogP10.03
TPSA170.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.83
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Puromycin
CID 439530
Puromycin Hydrochloride
CID 443311
Puromycin monohydrochloride
CID 23618032
N-Acetylpuromycin
CID 46173769
ZA
CID 5326857
2-amino-N-[(2S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 16760051
dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl)
CID 118320460
2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 4984
2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 25244345
(2S)-2-amino-N-[(2S,3R,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 6604191
Puromycin dihydrochloride from Streptomyces alboniger powder
CID 16757772
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-naphthalen-1-ylacetamide
CID 44123830

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide?
The IUPAC name of 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide (CID 157369267) is 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide is CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)NC4C(CO)OC(n5cnc6c(N(C)C)ncnc65)C4O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.
What is the InChIKey of 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide?
The InChIKey is ZBOOLHIZWHBTBK-YPCCXYTBSA-O. The full InChI is InChI=1S/C63H78ClN9O6/c1-9-10-17-35-71-48-24-15-13-22-45(48)62(2,3)51(71)33-29-42-20-19-21-43(54(42)64)30-34-52-63(4,5)46-23-14-16-25-49(46)72(52)36-18-11-12-26-53(75)68-47(37-41-27-31-44(78-8)32-28-41)60(77)69-55-50(38-74)79-61(57(55)76)73-40-67-56-58(70(6)7)65-39-66-59(56)73/h13-16,22-25,27-34,39-40,47,50,55,57,61,74,76H,9-12,17-21,26,35-38H2,1-8H3,(H-,68,69,75,77)/p+1/t47-,50?,55?,57?,61?/m0/s1.
What are the key properties of 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide?
6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide has a molecular weight of 1093.83 g/mol, XLogP of 10.03, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 157369267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).