benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate

C52H48N10O6 — CID 44814556

IUPACbenzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate
SMILESO=C(c1ccncc1)N1CCN(C(=O)OCc2ccccc2)C(c2nc3ccc(CCc4ccc5nc(C6CN(C(=O)c7ccncc7)CCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3[nH]2)C1
InChIInChI=1S/C52H48N10O6/c63-49(39-17-21-53-22-18-39)59-25-27-61(51(65)67-33-37-7-3-1-4-8-37)45(31-59)47-55-41-15-13-35(29-43(41)57-47)11-12-36-14-16-42-44(30-36)58-48(56-42)46-32-60(50(64)40-19-23-54-24-20-40)26-28-62(46)52(66)68-34-38-9-5-2-6-10-38/h1-10,13-24,29-30,45-46H,11-12,25-28,31-34H2,(H,55,57)(H,56,58)
InChIKeyZBWJQMSWJMMRDM-UHFFFAOYSA-N
MW909.02 g/mol
LogP7.69
Rot. Bonds11

About benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate

benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate (PubChem CID 44814556) has the molecular formula C52H48N10O6 and a molecular weight of 909.02 g/mol. Its IUPAC name is benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate
PubChem CID44814556
Molecular FormulaC52H48N10O6
Molecular Weight909.02 g/mol
Exact Mass908.38
IUPAC Namebenzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate
SMILESO=C(c1ccncc1)N1CCN(C(=O)OCc2ccccc2)C(c2nc3ccc(CCc4ccc5nc(C6CN(C(=O)c7ccncc7)CCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3[nH]2)C1
InChIInChI=1S/C52H48N10O6/c63-49(39-17-21-53-22-18-39)59-25-27-61(51(65)67-33-37-7-3-1-4-8-37)45(31-59)47-55-41-15-13-35(29-43(41)57-47)11-12-36-14-16-42-44(30-36)58-48(56-42)46-32-60(50(64)40-19-23-54-24-20-40)26-28-62(46)52(66)68-34-38-9-5-2-6-10-38/h1-10,13-24,29-30,45-46H,11-12,25-28,31-34H2,(H,55,57)(H,56,58)
InChIKeyZBWJQMSWJMMRDM-UHFFFAOYSA-N
XLogP7.69
TPSA182.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.02
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate (CID 44814556) is benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate is O=C(c1ccncc1)N1CCN(C(=O)OCc2ccccc2)C(c2nc3ccc(CCc4ccc5nc(C6CN(C(=O)c7ccncc7)CCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3[nH]2)C1.
What is the InChIKey of benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate?
The InChIKey is ZBWJQMSWJMMRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N10O6/c63-49(39-17-21-53-22-18-39)59-25-27-61(51(65)67-33-37-7-3-1-4-8-37)45(31-59)47-55-41-15-13-35(29-43(41)57-47)11-12-36-14-16-42-44(30-36)58-48(56-42)46-32-60(50(64)40-19-23-54-24-20-40)26-28-62(46)52(66)68-34-38-9-5-2-6-10-38/h1-10,13-24,29-30,45-46H,11-12,25-28,31-34H2,(H,55,57)(H,56,58).
What are the key properties of benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate?
benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate has a molecular weight of 909.02 g/mol, XLogP of 7.69, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 44814556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).