dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate

C55H55N5O7 — CID 10920060

IUPACdibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESO=C(OCc1ccccc1)c1cc(NC(=O)C2Cc3ccccc3CCCCN2C(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C55H55N5O7/c61-50(56-33-55-28-37-19-38(29-55)21-39(20-37)30-55)45-26-47-48(58-34-57-47)27-46(45)52(63)60-18-10-9-16-40-15-7-8-17-41(40)25-49(60)51(62)59-44-23-42(53(64)66-31-35-11-3-1-4-12-35)22-43(24-44)54(65)67-32-36-13-5-2-6-14-36/h1-8,11-15,17,22-24,26-27,34,37-39,49H,9-10,16,18-21,25,28-33H2,(H,56,61)(H,57,58)(H,59,62)
InChIKeyYWIRSZVNFIXEDU-UHFFFAOYSA-N
MW898.07 g/mol
LogP9.25
Rot. Bonds12

About dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate

dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 10920060) has the molecular formula C55H55N5O7 and a molecular weight of 898.07 g/mol. Its IUPAC name is dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID10920060
Molecular FormulaC55H55N5O7
Molecular Weight898.07 g/mol
Exact Mass897.41
IUPAC Namedibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESO=C(OCc1ccccc1)c1cc(NC(=O)C2Cc3ccccc3CCCCN2C(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C55H55N5O7/c61-50(56-33-55-28-37-19-38(29-55)21-39(20-37)30-55)45-26-47-48(58-34-57-47)27-46(45)52(63)60-18-10-9-16-40-15-7-8-17-41(40)25-49(60)51(62)59-44-23-42(53(64)66-31-35-11-3-1-4-12-35)22-43(24-44)54(65)67-32-36-13-5-2-6-14-36/h1-8,11-15,17,22-24,26-27,34,37-39,49H,9-10,16,18-21,25,28-33H2,(H,56,61)(H,57,58)(H,59,62)
InChIKeyYWIRSZVNFIXEDU-UHFFFAOYSA-N
XLogP9.25
TPSA159.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.07
LogP ≤ 59.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dibenzyl 5-[[(2S)-1-[(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 10509897
dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10581376
dibenzyl 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate
CID 10509800
benzyl 2-[[3-(3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69025750
dibenzyl 5-[[(2R)-2-[[(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10843506
dibenzyl 5-[[(2S)-2-[[(15S,16R)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate
CID 10533886
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10556459
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 57098291
5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10746951
5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 70280899
benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate
CID 54265492

Frequently Asked Questions

What is the IUPAC name of dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate (CID 10920060) is dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate is O=C(OCc1ccccc1)c1cc(NC(=O)C2Cc3ccccc3CCCCN2C(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is YWIRSZVNFIXEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55N5O7/c61-50(56-33-55-28-37-19-38(29-55)21-39(20-37)30-55)45-26-47-48(58-34-57-47)27-46(45)52(63)60-18-10-9-16-40-15-7-8-17-41(40)25-49(60)51(62)59-44-23-42(53(64)66-31-35-11-3-1-4-12-35)22-43(24-44)54(65)67-32-36-13-5-2-6-14-36/h1-8,11-15,17,22-24,26-27,34,37-39,49H,9-10,16,18-21,25,28-33H2,(H,56,61)(H,57,58)(H,59,62).
What are the key properties of dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 898.07 g/mol, XLogP of 9.25, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 10920060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).