[2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate

C73H116Br9N7O28 — CID 121445263

IUPAC[2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC(COCC(=O)NCCC(=O)NCC(CNC(=O)CCNC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)(CNC(=O)CCNC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)COCCN)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br
InChIInChI=1S/C73H116Br9N7O28/c1-61(2,74)52(96)109-37-71(38-110-53(97)62(3,4)75,39-111-54(98)63(5,6)76)34-106-27-49(93)84-23-19-46(90)87-30-70(33-105-26-22-83,31-88-47(91)20-24-85-50(94)28-107-35-72(40-112-55(99)64(7,8)77,41-113-56(100)65(9,10)78)42-114-57(101)66(11,12)79)32-89-48(92)21-25-86-51(95)29-108-36-73(43-115-58(102)67(13,14)80,44-116-59(103)68(15,16)81)45-117-60(104)69(17,18)82/h19-45,83H2,1-18H3,(H,84,93)(H,85,94)(H,86,95)(H,87,90)(H,88,91)(H,89,92)
InChIKeyCAXWHJPYVYQOPH-UHFFFAOYSA-N
MW2258.89 g/mol
LogP6.27
Rot. Bonds58

About [2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate

[2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate (PubChem CID 121445263) has the molecular formula C73H116Br9N7O28 and a molecular weight of 2258.89 g/mol. Its IUPAC name is [2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
PubChem CID121445263
Molecular FormulaC73H116Br9N7O28
Molecular Weight2258.89 g/mol
Exact Mass2249.05
IUPAC Name[2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC(COCC(=O)NCCC(=O)NCC(CNC(=O)CCNC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)(CNC(=O)CCNC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)COCCN)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br
InChIInChI=1S/C73H116Br9N7O28/c1-61(2,74)52(96)109-37-71(38-110-53(97)62(3,4)75,39-111-54(98)63(5,6)76)34-106-27-49(93)84-23-19-46(90)87-30-70(33-105-26-22-83,31-88-47(91)20-24-85-50(94)28-107-35-72(40-112-55(99)64(7,8)77,41-113-56(100)65(9,10)78)42-114-57(101)66(11,12)79)32-89-48(92)21-25-86-51(95)29-108-36-73(43-115-58(102)67(13,14)80,44-116-59(103)68(15,16)81)45-117-60(104)69(17,18)82/h19-45,83H2,1-18H3,(H,84,93)(H,85,94)(H,86,95)(H,87,90)(H,88,91)(H,89,92)
InChIKeyCAXWHJPYVYQOPH-UHFFFAOYSA-N
XLogP6.27
TPSA474.24 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds58
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002258.89
LogP ≤ 56.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

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 [2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate (CID 121445263) is [2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCC(COCC(=O)NCCC(=O)NCC(CNC(=O)CCNC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)(CNC(=O)CCNC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)COCCN)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br.
What is the InChIKey of [2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?
The InChIKey is CAXWHJPYVYQOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H116Br9N7O28/c1-61(2,74)52(96)109-37-71(38-110-53(97)62(3,4)75,39-111-54(98)63(5,6)76)34-106-27-49(93)84-23-19-46(90)87-30-70(33-105-26-22-83,31-88-47(91)20-24-85-50(94)28-107-35-72(40-112-55(99)64(7,8)77,41-113-56(100)65(9,10)78)42-114-57(101)66(11,12)79)32-89-48(92)21-25-86-51(95)29-108-36-73(43-115-58(102)67(13,14)80,44-116-59(103)68(15,16)81)45-117-60(104)69(17,18)82/h19-45,83H2,1-18H3,(H,84,93)(H,85,94)(H,86,95)(H,87,90)(H,88,91)(H,89,92).
What are the key properties of [2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?
[2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate has a molecular weight of 2258.89 g/mol, XLogP of 6.27, 58 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[3-[[2-(2-aminoethoxymethyl)-3-[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]-2-[[3-[[2-[3-(2-bromo-2-methylpropanoyl)oxy-2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]propoxy]acetyl]amino]propanoylamino]methyl]propyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 121445263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).