[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate

C39H56BrN7O3 — CID 170650383

IUPAC[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](Cc1cncn1C)C(CC)C(=O)N1CCN=C1Nc1ccc2[nH]cnc2c1Br
InChIInChI=1S/C39H56BrN7O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(48)50-27-30(25-31-26-41-29-46(31)3)32(5-2)38(49)47-24-23-42-39(47)45-33-21-22-34-37(36(33)40)44-28-43-34/h9-10,12-13,21-22,26,28-30,32H,4-8,11,14-20,23-25,27H2,1-3H3,(H,42,45)(H,43,44)/b10-9-,13-12-/t30-,32?/m0/s1
InChIKeyWUOBLSFRWSPJEC-AVXYWOGYSA-N
MW750.83 g/mol
LogP8.91
Rot. Bonds22

About [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 170650383) has the molecular formula C39H56BrN7O3 and a molecular weight of 750.83 g/mol. Its IUPAC name is [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID170650383
Molecular FormulaC39H56BrN7O3
Molecular Weight750.83 g/mol
Exact Mass749.36
IUPAC Name[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](Cc1cncn1C)C(CC)C(=O)N1CCN=C1Nc1ccc2[nH]cnc2c1Br
InChIInChI=1S/C39H56BrN7O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(48)50-27-30(25-31-26-41-29-46(31)3)32(5-2)38(49)47-24-23-42-39(47)45-33-21-22-34-37(36(33)40)44-28-43-34/h9-10,12-13,21-22,26,28-30,32H,4-8,11,14-20,23-25,27H2,1-3H3,(H,42,45)(H,43,44)/b10-9-,13-12-/t30-,32?/m0/s1
InChIKeyWUOBLSFRWSPJEC-AVXYWOGYSA-N
XLogP8.91
TPSA117.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.83
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate
CID 166075390
[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate
CID 170650398
[3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166075380
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 131801703
[2-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 131668026
[2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
CID 125317653
(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate
CID 166035409

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 170650383) is [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](Cc1cncn1C)C(CC)C(=O)N1CCN=C1Nc1ccc2[nH]cnc2c1Br.
What is the InChIKey of [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is WUOBLSFRWSPJEC-AVXYWOGYSA-N. The full InChI is InChI=1S/C39H56BrN7O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(48)50-27-30(25-31-26-41-29-46(31)3)32(5-2)38(49)47-24-23-42-39(47)45-33-21-22-34-37(36(33)40)44-28-43-34/h9-10,12-13,21-22,26,28-30,32H,4-8,11,14-20,23-25,27H2,1-3H3,(H,42,45)(H,43,44)/b10-9-,13-12-/t30-,32?/m0/s1.
What are the key properties of [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate?
[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 750.83 g/mol, XLogP of 8.91, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 170650383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).