[2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate

C36H63Br2N3O11 — CID 162124970

IUPAC[2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate
SMILES[H]/N=C(\N)CCCCC[C@H](N)C(=O)CCCOCCOCCCC(=O)COCC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br
InChIInChI=1S/C36H63Br2N3O11/c1-33(2,3)30(44)50-23-36(24-51-31(45)34(4,5)37,25-52-32(46)35(6,7)38)22-49-21-26(42)13-11-17-47-19-20-48-18-12-15-28(43)27(39)14-9-8-10-16-29(40)41/h27H,8-25,39H2,1-7H3,(H3,40,41)/t27-/m0/s1
InChIKeyDJOOFHDTQVDIDA-MHZLTWQESA-N
MW873.72 g/mol
LogP4.96
Rot. Bonds30

About [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate

[2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate (PubChem CID 162124970) has the molecular formula C36H63Br2N3O11 and a molecular weight of 873.72 g/mol. Its IUPAC name is [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate
PubChem CID162124970
Molecular FormulaC36H63Br2N3O11
Molecular Weight873.72 g/mol
Exact Mass871.28
IUPAC Name[2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate
SMILES[H]/N=C(\N)CCCCC[C@H](N)C(=O)CCCOCCOCCCC(=O)COCC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br
InChIInChI=1S/C36H63Br2N3O11/c1-33(2,3)30(44)50-23-36(24-51-31(45)34(4,5)37,25-52-32(46)35(6,7)38)22-49-21-26(42)13-11-17-47-19-20-48-18-12-15-28(43)27(39)14-9-8-10-16-29(40)41/h27H,8-25,39H2,1-7H3,(H3,40,41)/t27-/m0/s1
InChIKeyDJOOFHDTQVDIDA-MHZLTWQESA-N
XLogP4.96
TPSA216.62 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.72
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
CID 162124971
[2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
CID 121287041
[2,2-bis(2,2-dimethylpropanoyloxymethyl)-3-[5-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate
CID 159047217
tert-butyl (3S)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-[(dimethylamino)methyl]-4-oxobutanoate
CID 158875194
methyl 2,7-diamino-7-iminoheptanoate
CID 58214559
4-(3-methylbutoxy)butanimidamide
CID 24706267
(3-amino-3-iminopropyl) 2,2-dimethylpropanoate
CID 159975596
[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate
CID 121287010
23-amino-24-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]ethylamino]-18,24-dioxotetracosanoic acid;22-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]ethylamino]-18,22-dioxodocosanoic acid;(2R)-2-[3-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2R)-2-(4-methyl-3-oxopentyl)-4-oxohenicosanedioic acid
CID 157055303
(2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide
CID 59170607
5-amino-6-oxoheptanimidamide
CID 58534097
4-hexoxybutanimidamide
CID 29003057

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate (CID 162124970) is [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate is [H]/N=C(\N)CCCCC[C@H](N)C(=O)CCCOCCOCCCC(=O)COCC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br.
What is the InChIKey of [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate?
The InChIKey is DJOOFHDTQVDIDA-MHZLTWQESA-N. The full InChI is InChI=1S/C36H63Br2N3O11/c1-33(2,3)30(44)50-23-36(24-51-31(45)34(4,5)37,25-52-32(46)35(6,7)38)22-49-21-26(42)13-11-17-47-19-20-48-18-12-15-28(43)27(39)14-9-8-10-16-29(40)41/h27H,8-25,39H2,1-7H3,(H3,40,41)/t27-/m0/s1.
What are the key properties of [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate?
[2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate has a molecular weight of 873.72 g/mol, XLogP of 4.96, 30 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[(5S)-5,11-diamino-11-imino-4-oxoundecoxy]ethoxy]-2-oxopentoxy]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 162124970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).