[3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate

C33H49N9O10 — CID 166724678

IUPAC[3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate
SMILESCC1NC(=O)NC1CCCCCC(=O)NC(C)(C)COC(C)(C)CCOC(=O)n1cnc(CCNC(=O)CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C33H49N9O10/c1-22-25(38-30(45)37-22)9-7-6-8-10-28(43)39-32(2,3)20-52-33(4,5)14-16-51-31(46)40-19-23(36-21-40)13-15-34-29(44)18-35-26-12-11-24(41(47)48)17-27(26)42(49)50/h11-12,17,19,21-22,25,35H,6-10,13-16,18,20H2,1-5H3,(H,34,44)(H,39,43)(H2,37,38,45)
InChIKeyPCQBOUMGOZRSCC-UHFFFAOYSA-N
MW731.81 g/mol
LogP3.56
Rot. Bonds21

About [3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate

[3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate (PubChem CID 166724678) has the molecular formula C33H49N9O10 and a molecular weight of 731.81 g/mol. Its IUPAC name is [3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name[3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate
PubChem CID166724678
Molecular FormulaC33H49N9O10
Molecular Weight731.81 g/mol
Exact Mass731.36
IUPAC Name[3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate
SMILESCC1NC(=O)NC1CCCCCC(=O)NC(C)(C)COC(C)(C)CCOC(=O)n1cnc(CCNC(=O)CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C33H49N9O10/c1-22-25(38-30(45)37-22)9-7-6-8-10-28(43)39-32(2,3)20-52-33(4,5)14-16-51-31(46)40-19-23(36-21-40)13-15-34-29(44)18-35-26-12-11-24(41(47)48)17-27(26)42(49)50/h11-12,17,19,21-22,25,35H,6-10,13-16,18,20H2,1-5H3,(H,34,44)(H,39,43)(H2,37,38,45)
InChIKeyPCQBOUMGOZRSCC-UHFFFAOYSA-N
XLogP3.56
TPSA250.99 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.81
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate?
The IUPAC name of [3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate (CID 166724678) is [3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate.
What is the SMILES notation for [3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate?
The canonical SMILES for [3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate is CC1NC(=O)NC1CCCCCC(=O)NC(C)(C)COC(C)(C)CCOC(=O)n1cnc(CCNC(=O)CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of [3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate?
The InChIKey is PCQBOUMGOZRSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N9O10/c1-22-25(38-30(45)37-22)9-7-6-8-10-28(43)39-32(2,3)20-52-33(4,5)14-16-51-31(46)40-19-23(36-21-40)13-15-34-29(44)18-35-26-12-11-24(41(47)48)17-27(26)42(49)50/h11-12,17,19,21-22,25,35H,6-10,13-16,18,20H2,1-5H3,(H,34,44)(H,39,43)(H2,37,38,45).
What are the key properties of [3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate?
[3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate has a molecular weight of 731.81 g/mol, XLogP of 3.56, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[2-methyl-2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]propoxy]butyl] 4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 166724678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).