4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide

C112H141N27O18 — CID 138649807

About 4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide

4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 138649807) has the molecular formula C112H141N27O18 and a molecular weight of 2153.53 g/mol. Its IUPAC name is 4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 138649807
• Molecular Formula: C112H141N27O18
• Molecular Weight: 2153.53 g/mol
• Exact Mass: 2152.09
• IUPAC Name: 4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: 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(COCCOCCOCCOCCNC(=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(COCCOCCOCCOCCNC(=O)c2ccc(-c3nc4ccc(-c5ccc6nc(-c7ccc(C(=O)NCCN(C)C)cc7)[nH]c6c5)cc4[nH]3)cc2)nn1
• InChI: InChI=1S/C112H141N27O18/c1-73(133(9)100(141)67-114-39-13-45-138-68-89(127-129-138)71-156-61-59-154-57-55-152-53-51-150-49-42-117-107(144)83-27-19-79(20-28-83)103-121-93-37-33-87(65-97(93)125-103)85-31-35-91-95(63-85)123-101(119-91)77-15-23-81(24-16-77)105(142)115-40-47-131(5)6)109(146)134(10)74(2)110(147)135(11)75(3)111(148)136(12)76(4)112(149)137(70-99(113)140)44-14-46-139-69-90(128-130-139)72-157-62-60-155-58-56-153-54-52-151-50-43-118-108(145)84-29-21-80(22-30-84)104-122-94-38-34-88(66-98(94)126-104)86-32-36-92-96(64-86)124-102(120-92)78-17-25-82(26-18-78)106(143)116-41-48-132(7)8/h15-38,63-66,68-69,73-76,114H,13-14,39-62,67,70-72H2,1-12H3,(H2,113,140)(H,115,142)(H,116,143)(H,117,144)(H,118,145)(H,119,123)(H,120,124)(H,121,125)(H,122,126)/t73-,74-,75-,76-/m1/s1
• InChIKey: JRMNCHIUPAKTLX-ALOHASELSA-N
• XLogP: 7.72
• TPSA: 529.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 64
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2153.53
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 138649807) is 4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]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-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]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(COCCOCCOCCOCCNC(=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(COCCOCCOCCOCCNC(=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-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is JRMNCHIUPAKTLX-ALOHASELSA-N. The full InChI is InChI=1S/C112H141N27O18/c1-73(133(9)100(141)67-114-39-13-45-138-68-89(127-129-138)71-156-61-59-154-57-55-152-53-51-150-49-42-117-107(144)83-27-19-79(20-28-83)103-121-93-37-33-87(65-97(93)125-103)85-31-35-91-95(63-85)123-101(119-91)77-15-23-81(24-16-77)105(142)115-40-47-131(5)6)109(146)134(10)74(2)110(147)135(11)75(3)111(148)136(12)76(4)112(149)137(70-99(113)140)44-14-46-139-69-90(128-130-139)72-157-62-60-155-58-56-153-54-52-151-50-43-118-108(145)84-29-21-80(22-30-84)104-122-94-38-34-88(66-98(94)126-104)86-32-36-92-96(64-86)124-102(120-92)78-17-25-82(26-18-78)106(143)116-41-48-132(7)8/h15-38,63-66,68-69,73-76,114H,13-14,39-62,67,70-72H2,1-12H3,(H2,113,140)(H,115,142)(H,116,143)(H,117,144)(H,118,145)(H,119,123)(H,120,124)(H,121,125)(H,122,126)/t73-,74-,75-,76-/m1/s1.

What are the key properties of 4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?

4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 2153.53 g/mol, XLogP of 7.72, 64 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[4-[2-[2-[2-[2-[[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[2-[2-[2-[2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethoxy]ethoxy]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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 138649807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).