[(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate

C41H56BrN7O6 — CID 174297601

IUPAC[(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(Cc1cncn1C)[C@H](C)C(=O)OCOC(=O)N1CCN=C1Nc1ccc2nccnc2c1Br
InChIInChI=1S/C41H56BrN7O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(50)53-28-32(26-33-27-43-29-48(33)3)31(2)39(51)54-30-55-41(52)49-25-24-46-40(49)47-34-20-21-35-38(37(34)42)45-23-22-44-35/h8-9,11-12,20-23,27,29,31-32H,4-7,10,13-19,24-26,28,30H2,1-3H3,(H,46,47)/b9-8-,12-11-/t31-,32?/m0/s1
InChIKeySBSJEXUOQHKJKP-LFLNYNLCSA-N
MW822.85 g/mol
LogP8.70
Rot. Bonds23

About [(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate

[(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 174297601) has the molecular formula C41H56BrN7O6 and a molecular weight of 822.85 g/mol. Its IUPAC name is [(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate
PubChem CID174297601
Molecular FormulaC41H56BrN7O6
Molecular Weight822.85 g/mol
Exact Mass821.35
IUPAC Name[(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(Cc1cncn1C)[C@H](C)C(=O)OCOC(=O)N1CCN=C1Nc1ccc2nccnc2c1Br
InChIInChI=1S/C41H56BrN7O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(50)53-28-32(26-33-27-43-29-48(33)3)31(2)39(51)54-30-55-41(52)49-25-24-46-40(49)47-34-20-21-35-38(37(34)42)45-23-22-44-35/h8-9,11-12,20-23,27,29,31-32H,4-7,10,13-19,24-26,28,30H2,1-3H3,(H,46,47)/b9-8-,12-11-/t31-,32?/m0/s1
InChIKeySBSJEXUOQHKJKP-LFLNYNLCSA-N
XLogP8.70
TPSA150.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.85
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate 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] (9Z,12Z)-octadeca-9,12-dienoate
CID 170650383
[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate
CID 170650379
(2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid
CID 175519927
[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
sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide
CID 171744606
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of [(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate (CID 174297601) is [(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for [(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for [(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(Cc1cncn1C)[C@H](C)C(=O)OCOC(=O)N1CCN=C1Nc1ccc2nccnc2c1Br.
What is the InChIKey of [(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is SBSJEXUOQHKJKP-LFLNYNLCSA-N. The full InChI is InChI=1S/C41H56BrN7O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(50)53-28-32(26-33-27-43-29-48(33)3)31(2)39(51)54-30-55-41(52)49-25-24-46-40(49)47-34-20-21-35-38(37(34)42)45-23-22-44-35/h8-9,11-12,20-23,27,29,31-32H,4-7,10,13-19,24-26,28,30H2,1-3H3,(H,46,47)/b9-8-,12-11-/t31-,32?/m0/s1.
What are the key properties of [(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate?
[(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 822.85 g/mol, XLogP of 8.70, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-3-[(3-methylimidazol-4-yl)methyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutanoyl]oxymethyl 2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 174297601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).