1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid

C39H38N6O6 — CID 15458341

IUPAC1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCc1nc(-c2ccc3ccc(Cn4c(C(C)C)nc5c(C(=O)O)cc(NC(=O)C6CCN(C(=O)OCc7ccccc7)CC6)cc54)cc3c2)no1
InChIInChI=1S/C39H38N6O6/c1-23(2)36-42-34-32(38(47)48)19-31(41-37(46)28-13-15-44(16-14-28)39(49)50-22-25-7-5-4-6-8-25)20-33(34)45(36)21-26-9-10-27-11-12-29(18-30(27)17-26)35-40-24(3)51-43-35/h4-12,17-20,23,28H,13-16,21-22H2,1-3H3,(H,41,46)(H,47,48)
InChIKeyHXGMXONDRLHVAB-UHFFFAOYSA-N
MW686.77 g/mol
LogP7.41
Rot. Bonds9

About 1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid

1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 15458341) has the molecular formula C39H38N6O6 and a molecular weight of 686.77 g/mol. Its IUPAC name is 1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID15458341
Molecular FormulaC39H38N6O6
Molecular Weight686.77 g/mol
Exact Mass686.29
IUPAC Name1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCc1nc(-c2ccc3ccc(Cn4c(C(C)C)nc5c(C(=O)O)cc(NC(=O)C6CCN(C(=O)OCc7ccccc7)CC6)cc54)cc3c2)no1
InChIInChI=1S/C39H38N6O6/c1-23(2)36-42-34-32(38(47)48)19-31(41-37(46)28-13-15-44(16-14-28)39(49)50-22-25-7-5-4-6-8-25)20-33(34)45(36)21-26-9-10-27-11-12-29(18-30(27)17-26)35-40-24(3)51-43-35/h4-12,17-20,23,28H,13-16,21-22H2,1-3H3,(H,41,46)(H,47,48)
InChIKeyHXGMXONDRLHVAB-UHFFFAOYSA-N
XLogP7.41
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 15458341) is 1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid is Cc1nc(-c2ccc3ccc(Cn4c(C(C)C)nc5c(C(=O)O)cc(NC(=O)C6CCN(C(=O)OCc7ccccc7)CC6)cc54)cc3c2)no1.
What is the InChIKey of 1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is HXGMXONDRLHVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O6/c1-23(2)36-42-34-32(38(47)48)19-31(41-37(46)28-13-15-44(16-14-28)39(49)50-22-25-7-5-4-6-8-25)20-33(34)45(36)21-26-9-10-27-11-12-29(18-30(27)17-26)35-40-24(3)51-43-35/h4-12,17-20,23,28H,13-16,21-22H2,1-3H3,(H,41,46)(H,47,48).
What are the key properties of 1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 686.77 g/mol, XLogP of 7.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 15458341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).