4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide

C106H129N27O14 — CID 138618179

IUPAC4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESC[C@@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(CCCn1cc(COCCOCCN(C)C(=O)c2ccc(-c3nc4ccc(-c5ccc6nc(-c7ccc(C(=O)NCCN(C)C)cc7)[nH]c6c5)cc4[nH]3)cc2)nn1)CC(N)=O)N(C)C(=O)CNCCCn1cc(COCCOCCN(C)C(=O)c2ccc(-c3nc4ccc(-c5ccc6nc(-c7ccc(C(=O)NCCN(C)C)cc7)[nH]c6c5)cc4[nH]3)cc2)nn1
InChIInChI=1S/C106H129N27O14/c1-67(127(11)94(135)61-108-41-15-45-132-62-83(119-121-132)65-146-55-53-144-51-49-125(9)105(142)77-29-21-73(22-30-77)97-113-87-39-35-81(59-91(87)117-97)79-33-37-85-89(57-79)115-95(111-85)71-17-25-75(26-18-71)99(136)109-42-47-123(5)6)101(138)128(12)68(2)102(139)129(13)69(3)103(140)130(14)70(4)104(141)131(64-93(107)134)44-16-46-133-63-84(120-122-133)66-147-56-54-145-52-50-126(10)106(143)78-31-23-74(24-32-78)98-114-88-40-36-82(60-92(88)118-98)80-34-38-86-90(58-80)116-96(112-86)72-19-27-76(28-20-72)100(137)110-43-48-124(7)8/h17-40,57-60,62-63,67-70,108H,15-16,41-56,61,64-66H2,1-14H3,(H2,107,134)(H,109,136)(H,110,137)(H,111,115)(H,112,116)(H,113,117)(H,114,118)/t67-,68-,69-,70-/m0/s1
InChIKeyGWZOLYGYIIWISW-AISHKCIFSA-N
MW2005.37 g/mol
LogP8.34
Rot. Bonds52

About 4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide

4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 138618179) has the molecular formula C106H129N27O14 and a molecular weight of 2005.37 g/mol. Its IUPAC name is 4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID138618179
Molecular FormulaC106H129N27O14
Molecular Weight2005.37 g/mol
Exact Mass2004.02
IUPAC Name4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESC[C@@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(CCCn1cc(COCCOCCN(C)C(=O)c2ccc(-c3nc4ccc(-c5ccc6nc(-c7ccc(C(=O)NCCN(C)C)cc7)[nH]c6c5)cc4[nH]3)cc2)nn1)CC(N)=O)N(C)C(=O)CNCCCn1cc(COCCOCCN(C)C(=O)c2ccc(-c3nc4ccc(-c5ccc6nc(-c7ccc(C(=O)NCCN(C)C)cc7)[nH]c6c5)cc4[nH]3)cc2)nn1
InChIInChI=1S/C106H129N27O14/c1-67(127(11)94(135)61-108-41-15-45-132-62-83(119-121-132)65-146-55-53-144-51-49-125(9)105(142)77-29-21-73(22-30-77)97-113-87-39-35-81(59-91(87)117-97)79-33-37-85-89(57-79)115-95(111-85)71-17-25-75(26-18-71)99(136)109-42-47-123(5)6)101(138)128(12)68(2)102(139)129(13)69(3)103(140)130(14)70(4)104(141)131(64-93(107)134)44-16-46-133-63-84(120-122-133)66-147-56-54-145-52-50-126(10)106(143)78-31-23-74(24-32-78)98-114-88-40-36-82(60-92(88)118-98)80-34-38-86-90(58-80)116-96(112-86)72-19-27-76(28-20-72)100(137)110-43-48-124(7)8/h17-40,57-60,62-63,67-70,108H,15-16,41-56,61,64-66H2,1-14H3,(H2,107,134)(H,109,136)(H,110,137)(H,111,115)(H,112,116)(H,113,117)(H,114,118)/t67-,68-,69-,70-/m0/s1
InChIKeyGWZOLYGYIIWISW-AISHKCIFSA-N
XLogP8.34
TPSA475.03 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds52
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002005.37
LogP ≤ 58.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 138618179) is 4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is C[C@@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(CCCn1cc(COCCOCCN(C)C(=O)c2ccc(-c3nc4ccc(-c5ccc6nc(-c7ccc(C(=O)NCCN(C)C)cc7)[nH]c6c5)cc4[nH]3)cc2)nn1)CC(N)=O)N(C)C(=O)CNCCCn1cc(COCCOCCN(C)C(=O)c2ccc(-c3nc4ccc(-c5ccc6nc(-c7ccc(C(=O)NCCN(C)C)cc7)[nH]c6c5)cc4[nH]3)cc2)nn1.
What is the InChIKey of 4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is GWZOLYGYIIWISW-AISHKCIFSA-N. The full InChI is InChI=1S/C106H129N27O14/c1-67(127(11)94(135)61-108-41-15-45-132-62-83(119-121-132)65-146-55-53-144-51-49-125(9)105(142)77-29-21-73(22-30-77)97-113-87-39-35-81(59-91(87)117-97)79-33-37-85-89(57-79)115-95(111-85)71-17-25-75(26-18-71)99(136)109-42-47-123(5)6)101(138)128(12)68(2)102(139)129(13)69(3)103(140)130(14)70(4)104(141)131(64-93(107)134)44-16-46-133-63-84(120-122-133)66-147-56-54-145-52-50-126(10)106(143)78-31-23-74(24-32-78)98-114-88-40-36-82(60-92(88)118-98)80-34-38-86-90(58-80)116-96(112-86)72-19-27-76(28-20-72)100(137)110-43-48-124(7)8/h17-40,57-60,62-63,67-70,108H,15-16,41-56,61,64-66H2,1-14H3,(H2,107,134)(H,109,136)(H,110,137)(H,111,115)(H,112,116)(H,113,117)(H,114,118)/t67-,68-,69-,70-/m0/s1.
What are the key properties of 4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 2005.37 g/mol, XLogP of 8.34, 52 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[4-[2-[2-[[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]ethoxy]ethoxymethyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]propyl]triazol-4-yl]methoxy]ethoxy]ethyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 138618179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).