tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate

C35H58Br3NO13 — CID 158404673

IUPACtert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)NCCOCCOCCCC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br
InChIInChI=1S/C35H58Br3NO13/c1-24(18-26(41)52-31(2,3)4)27(42)39-13-15-47-17-16-46-14-11-12-25(40)19-48-20-35(21-49-28(43)32(5,6)36,22-50-29(44)33(7,8)37)23-51-30(45)34(9,10)38/h24H,11-23H2,1-10H3,(H,39,42)/t24-/m1/s1
InChIKeyGYNKSOBJNSFUGQ-XMMPIXPASA-N
MW940.55 g/mol
LogP5.01
Rot. Bonds26

About tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate

tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate (PubChem CID 158404673) has the molecular formula C35H58Br3NO13 and a molecular weight of 940.55 g/mol. Its IUPAC name is tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate
PubChem CID158404673
Molecular FormulaC35H58Br3NO13
Molecular Weight940.55 g/mol
Exact Mass937.15
IUPAC Nametert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)NCCOCCOCCCC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br
InChIInChI=1S/C35H58Br3NO13/c1-24(18-26(41)52-31(2,3)4)27(42)39-13-15-47-17-16-46-14-11-12-25(40)19-48-20-35(21-49-28(43)32(5,6)36,22-50-29(44)33(7,8)37)23-51-30(45)34(9,10)38/h24H,11-23H2,1-10H3,(H,39,42)/t24-/m1/s1
InChIKeyGYNKSOBJNSFUGQ-XMMPIXPASA-N
XLogP5.01
TPSA179.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate?
The IUPAC name of tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate (CID 158404673) is tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate?
The canonical SMILES for tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate is C[C@H](CC(=O)OC(C)(C)C)C(=O)NCCOCCOCCCC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br.
What is the InChIKey of tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate?
The InChIKey is GYNKSOBJNSFUGQ-XMMPIXPASA-N. The full InChI is InChI=1S/C35H58Br3NO13/c1-24(18-26(41)52-31(2,3)4)27(42)39-13-15-47-17-16-46-14-11-12-25(40)19-48-20-35(21-49-28(43)32(5,6)36,22-50-29(44)33(7,8)37)23-51-30(45)34(9,10)38/h24H,11-23H2,1-10H3,(H,39,42)/t24-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate?
tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate has a molecular weight of 940.55 g/mol, XLogP of 5.01, 26 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[2-[2-[5-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]-4-oxopentoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 158404673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).