hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate

C37H56BrN3O7 — CID 154426043

IUPAChexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)NC(=C(Br)CC)C2=O)c1
InChIInChI=1S/C37H56BrN3O7/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-48-35(45)26-22-23-29(47-6)28(25-26)39-33(43)31(32(42)37(3,4)5)41-34(44)30(27(38)8-2)40-36(41)46/h22-23,25,31H,7-21,24H2,1-6H3,(H,39,43)(H,40,46)
InChIKeyGMKVPUVHEFSDNU-UHFFFAOYSA-N
MW734.77 g/mol
LogP8.82
Rot. Bonds22

About hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate

hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate (PubChem CID 154426043) has the molecular formula C37H56BrN3O7 and a molecular weight of 734.77 g/mol. Its IUPAC name is hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namehexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate
PubChem CID154426043
Molecular FormulaC37H56BrN3O7
Molecular Weight734.77 g/mol
Exact Mass733.33
IUPAC Namehexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)NC(=C(Br)CC)C2=O)c1
InChIInChI=1S/C37H56BrN3O7/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-48-35(45)26-22-23-29(47-6)28(25-26)39-33(43)31(32(42)37(3,4)5)41-34(44)30(27(38)8-2)40-36(41)46/h22-23,25,31H,7-21,24H2,1-6H3,(H,39,43)(H,40,46)
InChIKeyGMKVPUVHEFSDNU-UHFFFAOYSA-N
XLogP8.82
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.77
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide
CID 54193568
hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 22967892
octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate
CID 90819473
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
hexyl 3-amino-4-methoxybenzoate
CID 61310261
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid
CID 107145552
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
CID 56978621

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate?
The IUPAC name of hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate (CID 154426043) is hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate.
What is the SMILES notation for hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate?
The canonical SMILES for hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)NC(=C(Br)CC)C2=O)c1.
What is the InChIKey of hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate?
The InChIKey is GMKVPUVHEFSDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56BrN3O7/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-48-35(45)26-22-23-29(47-6)28(25-26)39-33(43)31(32(42)37(3,4)5)41-34(44)30(27(38)8-2)40-36(41)46/h22-23,25,31H,7-21,24H2,1-6H3,(H,39,43)(H,40,46).
What are the key properties of hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate?
hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate has a molecular weight of 734.77 g/mol, XLogP of 8.82, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-[[2-[4-(1-bromopropylidene)-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 154426043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).