methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate

C36H43N9O5 — CID 138649532

About methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate

methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate (PubChem CID 138649532) has the molecular formula C36H43N9O5 and a molecular weight of 681.80 g/mol. Its IUPAC name is methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate
• PubChem CID: 138649532
• Molecular Formula: C36H43N9O5
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.34
• IUPAC Name: methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)NCCN(C)CCNC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCN(C)C)cc5[nH]4)cc3)[nH]c2c1
• InChI: InChI=1S/C36H43N9O5/c1-44(2)18-15-38-35(48)25-9-11-27-29(21-25)42-33(40-27)23-5-7-24(8-6-23)34-41-28-12-10-26(22-30(28)43-34)36(49)39-17-20-45(3)19-16-37-31(46)13-14-32(47)50-4/h5-12,21-22H,13-20H2,1-4H3,(H,37,46)(H,38,48)(H,39,49)(H,40,42)(H,41,43)
• InChIKey: MYPVHSOMWHUVLA-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 177.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate?

The IUPAC name of methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate (CID 138649532) is methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCCN(C)CCNC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCN(C)C)cc5[nH]4)cc3)[nH]c2c1.

What is the InChIKey of methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate?

The InChIKey is MYPVHSOMWHUVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N9O5/c1-44(2)18-15-38-35(48)25-9-11-27-29(21-25)42-33(40-27)23-5-7-24(8-6-23)34-41-28-12-10-26(22-30(28)43-34)36(49)39-17-20-45(3)19-16-37-31(46)13-14-32(47)50-4/h5-12,21-22H,13-20H2,1-4H3,(H,37,46)(H,38,48)(H,39,49)(H,40,42)(H,41,43).

What are the key properties of methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate?

methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate has a molecular weight of 681.80 g/mol, XLogP of 2.80, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 138649532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).