2-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-carboxylic acid

C52H48N10O6 — CID 118249687

IUPAC2-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-carboxylic acid
SMILESO=C(c1ccncc1)N1CCN(C(=O)OCc2ccccc2)C(c2nc3ccc(CCc4ccc5nc(C6(Cc7ccccc7)CN(C(=O)c7ccncc7)CCN6C(=O)O)[nH]c5c4)cc3[nH]2)C1
InChIInChI=1S/C52H48N10O6/c63-47(39-17-21-53-22-18-39)59-25-27-61(51(67)68-33-38-9-5-2-6-10-38)45(32-59)46-55-41-15-13-35(29-43(41)56-46)11-12-36-14-16-42-44(30-36)58-49(57-42)52(31-37-7-3-1-4-8-37)34-60(26-28-62(52)50(65)66)48(64)40-19-23-54-24-20-40/h1-10,13-24,29-30,45H,11-12,25-28,31-34H2,(H,55,56)(H,57,58)(H,65,66)
InChIKeyVMMCTXAJPVBJLN-UHFFFAOYSA-N
MW909.02 g/mol
LogP7.42
Rot. Bonds11

About 2-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-carboxylic acid

2-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-carboxylic acid (PubChem CID 118249687) has the molecular formula C52H48N10O6 and a molecular weight of 909.02 g/mol. Its IUPAC name is 2-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-carboxylic acid.

Molecular Properties

Compound Name2-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-carboxylic acid
PubChem CID118249687
Molecular FormulaC52H48N10O6
Molecular Weight909.02 g/mol
Exact Mass908.38
IUPAC Name2-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-carboxylic acid
SMILESO=C(c1ccncc1)N1CCN(C(=O)OCc2ccccc2)C(c2nc3ccc(CCc4ccc5nc(C6(Cc7ccccc7)CN(C(=O)c7ccncc7)CCN6C(=O)O)[nH]c5c4)cc3[nH]2)C1
InChIInChI=1S/C52H48N10O6/c63-47(39-17-21-53-22-18-39)59-25-27-61(51(67)68-33-38-9-5-2-6-10-38)45(32-59)46-55-41-15-13-35(29-43(41)56-46)11-12-36-14-16-42-44(30-36)58-49(57-42)52(31-37-7-3-1-4-8-37)34-60(26-28-62(52)50(65)66)48(64)40-19-23-54-24-20-40/h1-10,13-24,29-30,45H,11-12,25-28,31-34H2,(H,55,56)(H,57,58)(H,65,66)
InChIKeyVMMCTXAJPVBJLN-UHFFFAOYSA-N
XLogP7.42
TPSA193.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.02
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-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-carboxylic acid?
The IUPAC name of 2-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-carboxylic acid (CID 118249687) is 2-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-carboxylic acid.
What is the SMILES notation for 2-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-carboxylic acid?
The canonical SMILES for 2-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-carboxylic acid is O=C(c1ccncc1)N1CCN(C(=O)OCc2ccccc2)C(c2nc3ccc(CCc4ccc5nc(C6(Cc7ccccc7)CN(C(=O)c7ccncc7)CCN6C(=O)O)[nH]c5c4)cc3[nH]2)C1.
What is the InChIKey of 2-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-carboxylic acid?
The InChIKey is VMMCTXAJPVBJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N10O6/c63-47(39-17-21-53-22-18-39)59-25-27-61(51(67)68-33-38-9-5-2-6-10-38)45(32-59)46-55-41-15-13-35(29-43(41)56-46)11-12-36-14-16-42-44(30-36)58-49(57-42)52(31-37-7-3-1-4-8-37)34-60(26-28-62(52)50(65)66)48(64)40-19-23-54-24-20-40/h1-10,13-24,29-30,45H,11-12,25-28,31-34H2,(H,55,56)(H,57,58)(H,65,66).
What are the key properties of 2-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-carboxylic acid?
2-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-carboxylic acid has a molecular weight of 909.02 g/mol, XLogP of 7.42, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-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-carboxylic acid is sourced from PubChem (CID 118249687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).