2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate

C64H58Br3N15O13S3 — CID 162070566

IUPAC2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate
SMILESCCOC(=O)CN.CCOC(=O)CNC(=O)CNC(=O)CSc1ncc(Br)n1-c1ccc(C#N)c2ccccc12.N#Cc1ccc(-n2c(Br)cnc2SCC(=O)NCC(=O)NCC(=O)O)c2ccccc12.N#Cc1ccc(-n2c(Br)cnc2SCC(=O)NCC(=O)O)c2ccccc12
InChIInChI=1S/C22H20BrN5O4S.C20H16BrN5O4S.C18H13BrN4O3S.C4H9NO2/c1-2-32-21(31)12-26-19(29)11-25-20(30)13-33-22-27-10-18(23)28(22)17-8-7-14(9-24)15-5-3-4-6-16(15)17;21-16-8-25-20(31-11-18(28)23-9-17(27)24-10-19(29)30)26(16)15-6-5-12(7-22)13-3-1-2-4-14(13)15;19-15-8-22-18(27-10-16(24)21-9-17(25)26)23(15)14-6-5-11(7-20)12-3-1-2-4-13(12)14;1-2-7-4(6)3-5/h3-8,10H,2,11-13H2,1H3,(H,25,30)(H,26,29);1-6,8H,9-11H2,(H,23,28)(H,24,27)(H,29,30);1-6,8H,9-10H2,(H,21,24)(H,25,26);2-3,5H2,1H3
InChIKeyZBAFVGBTKPRJKV-UHFFFAOYSA-N
MW1581.17 g/mol
LogP7.08
Rot. Bonds25

About 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate

2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate (PubChem CID 162070566) has the molecular formula C64H58Br3N15O13S3 and a molecular weight of 1581.17 g/mol. Its IUPAC name is 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate
PubChem CID162070566
Molecular FormulaC64H58Br3N15O13S3
Molecular Weight1581.17 g/mol
Exact Mass1577.11
IUPAC Name2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate
SMILESCCOC(=O)CN.CCOC(=O)CNC(=O)CNC(=O)CSc1ncc(Br)n1-c1ccc(C#N)c2ccccc12.N#Cc1ccc(-n2c(Br)cnc2SCC(=O)NCC(=O)NCC(=O)O)c2ccccc12.N#Cc1ccc(-n2c(Br)cnc2SCC(=O)NCC(=O)O)c2ccccc12
InChIInChI=1S/C22H20BrN5O4S.C20H16BrN5O4S.C18H13BrN4O3S.C4H9NO2/c1-2-32-21(31)12-26-19(29)11-25-20(30)13-33-22-27-10-18(23)28(22)17-8-7-14(9-24)15-5-3-4-6-16(15)17;21-16-8-25-20(31-11-18(28)23-9-17(27)24-10-19(29)30)26(16)15-6-5-12(7-22)13-3-1-2-4-14(13)15;19-15-8-22-18(27-10-16(24)21-9-17(25)26)23(15)14-6-5-11(7-20)12-3-1-2-4-13(12)14;1-2-7-4(6)3-5/h3-8,10H,2,11-13H2,1H3,(H,25,30)(H,26,29);1-6,8H,9-11H2,(H,23,28)(H,24,27)(H,29,30);1-6,8H,9-10H2,(H,21,24)(H,25,26);2-3,5H2,1H3
InChIKeyZBAFVGBTKPRJKV-UHFFFAOYSA-N
XLogP7.08
TPSA423.55 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001581.17
LogP ≤ 57.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate?
The IUPAC name of 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate (CID 162070566) is 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate?
The canonical SMILES for 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate is CCOC(=O)CN.CCOC(=O)CNC(=O)CNC(=O)CSc1ncc(Br)n1-c1ccc(C#N)c2ccccc12.N#Cc1ccc(-n2c(Br)cnc2SCC(=O)NCC(=O)NCC(=O)O)c2ccccc12.N#Cc1ccc(-n2c(Br)cnc2SCC(=O)NCC(=O)O)c2ccccc12.
What is the InChIKey of 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate?
The InChIKey is ZBAFVGBTKPRJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O4S.C20H16BrN5O4S.C18H13BrN4O3S.C4H9NO2/c1-2-32-21(31)12-26-19(29)11-25-20(30)13-33-22-27-10-18(23)28(22)17-8-7-14(9-24)15-5-3-4-6-16(15)17;21-16-8-25-20(31-11-18(28)23-9-17(27)24-10-19(29)30)26(16)15-6-5-12(7-22)13-3-1-2-4-14(13)15;19-15-8-22-18(27-10-16(24)21-9-17(25)26)23(15)14-6-5-11(7-20)12-3-1-2-4-13(12)14;1-2-7-4(6)3-5/h3-8,10H,2,11-13H2,1H3,(H,25,30)(H,26,29);1-6,8H,9-11H2,(H,23,28)(H,24,27)(H,29,30);1-6,8H,9-10H2,(H,21,24)(H,25,26);2-3,5H2,1H3.
What are the key properties of 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate?
2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate has a molecular weight of 1581.17 g/mol, XLogP of 7.08, 25 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 162070566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).