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

C37H63Br3N2O13 — CID 158875194

IUPACtert-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
SMILESCN(C)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
InChIInChI=1S/C37H63Br3N2O13/c1-33(2,3)55-28(44)19-26(20-42(10)11)29(45)41-14-16-50-18-17-49-15-12-13-27(43)21-51-22-37(23-52-30(46)34(4,5)38,24-53-31(47)35(6,7)39)25-54-32(48)36(8,9)40/h26H,12-25H2,1-11H3,(H,41,45)/t26-/m0/s1
InChIKeyMBCATBYUTPQRSI-SANMLTNESA-N
MW983.62 g/mol
LogP4.55
Rot. Bonds28

About 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

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 (PubChem CID 158875194) has the molecular formula C37H63Br3N2O13 and a molecular weight of 983.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158875194
Molecular FormulaC37H63Br3N2O13
Molecular Weight983.62 g/mol
Exact Mass980.19
IUPAC Nametert-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
SMILESCN(C)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
InChIInChI=1S/C37H63Br3N2O13/c1-33(2,3)55-28(44)19-26(20-42(10)11)29(45)41-14-16-50-18-17-49-15-12-13-27(43)21-51-22-37(23-52-30(46)34(4,5)38,24-53-31(47)35(6,7)39)25-54-32(48)36(8,9)40/h26H,12-25H2,1-11H3,(H,41,45)/t26-/m0/s1
InChIKeyMBCATBYUTPQRSI-SANMLTNESA-N
XLogP4.55
TPSA182.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

Analyze 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 with MolForge

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Related Compounds

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
[2,2-Bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate
CID 157312452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)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 (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?
The InChIKey is MBCATBYUTPQRSI-SANMLTNESA-N. The full InChI is InChI=1S/C37H63Br3N2O13/c1-33(2,3)55-28(44)19-26(20-42(10)11)29(45)41-14-16-50-18-17-49-15-12-13-27(43)21-51-22-37(23-52-30(46)34(4,5)38,24-53-31(47)35(6,7)39)25-54-32(48)36(8,9)40/h26H,12-25H2,1-11H3,(H,41,45)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 983.62 g/mol, XLogP of 4.55, 28 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158875194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).