N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

C95H137ClN20O26 — CID 170325561

IUPACN-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)c(Cl)c1)n2C[C@H](C)N1CCOCC1
InChIInChI=1S/C95H137ClN20O26/c1-68(115-24-27-126-28-25-115)63-116-77-12-11-72(87-69(2)109-142-70(87)3)60-76(77)104-83(116)14-10-71-9-13-80(75(96)59-71)141-58-57-140-56-55-139-54-53-138-52-51-137-50-49-136-48-47-135-46-45-134-44-43-133-42-41-132-40-39-131-38-37-130-36-35-129-34-33-128-32-31-127-30-29-125-26-22-97-84(117)15-18-101-93(122)89-107-81(66-113(89)7)105-85(118)16-19-100-92(121)79-62-74(65-112(79)6)103-95(124)90-108-82(67-114(90)8)106-86(119)17-20-99-91(120)78-61-73(64-111(78)5)102-94(123)88-98-21-23-110(88)4/h9,11-13,21,23,59-62,64-68H,10,14-20,22,24-58,63H2,1-8H3,(H,97,117)(H,99,120)(H,100,121)(H,101,122)(H,102,123)(H,103,124)(H,105,118)(H,106,119)/t68-/m0/s1
InChIKeyROYQGKOJZAWWGR-JCXMEWFRSA-N
MW2010.71 g/mol
LogP4.93
Rot. Bonds74

About N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (PubChem CID 170325561) has the molecular formula C95H137ClN20O26 and a molecular weight of 2010.71 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
PubChem CID170325561
Molecular FormulaC95H137ClN20O26
Molecular Weight2010.71 g/mol
Exact Mass2008.97
IUPAC NameN-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)c(Cl)c1)n2C[C@H](C)N1CCOCC1
InChIInChI=1S/C95H137ClN20O26/c1-68(115-24-27-126-28-25-115)63-116-77-12-11-72(87-69(2)109-142-70(87)3)60-76(77)104-83(116)14-10-71-9-13-80(75(96)59-71)141-58-57-140-56-55-139-54-53-138-52-51-137-50-49-136-48-47-135-46-45-134-44-43-133-42-41-132-40-39-131-38-37-130-36-35-129-34-33-128-32-31-127-30-29-125-26-22-97-84(117)15-18-101-93(122)89-107-81(66-113(89)7)105-85(118)16-19-100-92(121)79-62-74(65-112(79)6)103-95(124)90-108-82(67-114(90)8)106-86(119)17-20-99-91(120)78-61-73(64-111(78)5)102-94(123)88-98-21-23-110(88)4/h9,11-13,21,23,59-62,64-68H,10,14-20,22,24-58,63H2,1-8H3,(H,97,117)(H,99,120)(H,100,121)(H,101,122)(H,102,123)(H,103,124)(H,105,118)(H,106,119)/t68-/m0/s1
InChIKeyROYQGKOJZAWWGR-JCXMEWFRSA-N
XLogP4.93
TPSA500.12 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds74
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002010.71
LogP ≤ 54.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The IUPAC name of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (CID 170325561) is N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.
What is the SMILES notation for N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The canonical SMILES for N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)c(Cl)c1)n2C[C@H](C)N1CCOCC1.
What is the InChIKey of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The InChIKey is ROYQGKOJZAWWGR-JCXMEWFRSA-N. The full InChI is InChI=1S/C95H137ClN20O26/c1-68(115-24-27-126-28-25-115)63-116-77-12-11-72(87-69(2)109-142-70(87)3)60-76(77)104-83(116)14-10-71-9-13-80(75(96)59-71)141-58-57-140-56-55-139-54-53-138-52-51-137-50-49-136-48-47-135-46-45-134-44-43-133-42-41-132-40-39-131-38-37-130-36-35-129-34-33-128-32-31-127-30-29-125-26-22-97-84(117)15-18-101-93(122)89-107-81(66-113(89)7)105-85(118)16-19-100-92(121)79-62-74(65-112(79)6)103-95(124)90-108-82(67-114(90)8)106-86(119)17-20-99-91(120)78-61-73(64-111(78)5)102-94(123)88-98-21-23-110(88)4/h9,11-13,21,23,59-62,64-68H,10,14-20,22,24-58,63H2,1-8H3,(H,97,117)(H,99,120)(H,100,121)(H,101,122)(H,102,123)(H,103,124)(H,105,118)(H,106,119)/t68-/m0/s1.
What are the key properties of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 2010.71 g/mol, XLogP of 4.93, 74 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 170325561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).