3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate

C27H27Br2N3O7 — CID 162002163

IUPAC3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1oc2cc(Br)ccc2c1N)C1CCCCC1.Nc1c(C(=O)O)oc2cc(Br)ccc12
InChIInChI=1S/C18H21BrN2O4.C9H6BrNO3/c1-24-18(23)15(10-5-3-2-4-6-10)21-17(22)16-14(20)12-8-7-11(19)9-13(12)25-16;10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h7-10,15H,2-6,20H2,1H3,(H,21,22);1-3H,11H2,(H,12,13)/t15-;/m0./s1
InChIKeyYSIYFXAVKQYZEQ-RSAXXLAASA-N
MW665.34 g/mol
LogP6.10
Rot. Bonds5

About 3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate

3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate (PubChem CID 162002163) has the molecular formula C27H27Br2N3O7 and a molecular weight of 665.34 g/mol. Its IUPAC name is 3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate.

Molecular Properties

Compound Name3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate
PubChem CID162002163
Molecular FormulaC27H27Br2N3O7
Molecular Weight665.34 g/mol
Exact Mass663.02
IUPAC Name3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1oc2cc(Br)ccc2c1N)C1CCCCC1.Nc1c(C(=O)O)oc2cc(Br)ccc12
InChIInChI=1S/C18H21BrN2O4.C9H6BrNO3/c1-24-18(23)15(10-5-3-2-4-6-10)21-17(22)16-14(20)12-8-7-11(19)9-13(12)25-16;10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h7-10,15H,2-6,20H2,1H3,(H,21,22);1-3H,11H2,(H,12,13)/t15-;/m0./s1
InChIKeyYSIYFXAVKQYZEQ-RSAXXLAASA-N
XLogP6.10
TPSA171.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.34
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate?
The IUPAC name of 3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate (CID 162002163) is 3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate.
What is the SMILES notation for 3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate?
The canonical SMILES for 3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate is COC(=O)[C@@H](NC(=O)c1oc2cc(Br)ccc2c1N)C1CCCCC1.Nc1c(C(=O)O)oc2cc(Br)ccc12.
What is the InChIKey of 3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate?
The InChIKey is YSIYFXAVKQYZEQ-RSAXXLAASA-N. The full InChI is InChI=1S/C18H21BrN2O4.C9H6BrNO3/c1-24-18(23)15(10-5-3-2-4-6-10)21-17(22)16-14(20)12-8-7-11(19)9-13(12)25-16;10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h7-10,15H,2-6,20H2,1H3,(H,21,22);1-3H,11H2,(H,12,13)/t15-;/m0./s1.
What are the key properties of 3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate?
3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate has a molecular weight of 665.34 g/mol, XLogP of 6.10, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate is sourced from PubChem (CID 162002163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).