(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H24Br2N2O5 — CID 71459993

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1c(Br)cc2c(c1Br)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIInChI=1S/C22H24Br2N2O5/c1-10-4-13(27)5-11(2)14(10)8-17(25)21(28)26-9-15-12(7-18(26)22(29)30)6-16(23)20(31-3)19(15)24/h4-6,17-18,27H,7-9,25H2,1-3H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyVAQUOHIPGUNOLA-ROUUACIJSA-N
MW556.25 g/mol
LogP3.45
Rot. Bonds5

About (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 71459993) has the molecular formula C22H24Br2N2O5 and a molecular weight of 556.25 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID71459993
Molecular FormulaC22H24Br2N2O5
Molecular Weight556.25 g/mol
Exact Mass554.01
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1c(Br)cc2c(c1Br)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIInChI=1S/C22H24Br2N2O5/c1-10-4-13(27)5-11(2)14(10)8-17(25)21(28)26-9-15-12(7-18(26)22(29)30)6-16(23)20(31-3)19(15)24/h4-6,17-18,27H,7-9,25H2,1-3H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyVAQUOHIPGUNOLA-ROUUACIJSA-N
XLogP3.45
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.25
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 71459993) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1c(Br)cc2c(c1Br)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VAQUOHIPGUNOLA-ROUUACIJSA-N. The full InChI is InChI=1S/C22H24Br2N2O5/c1-10-4-13(27)5-11(2)14(10)8-17(25)21(28)26-9-15-12(7-18(26)22(29)30)6-16(23)20(31-3)19(15)24/h4-6,17-18,27H,7-9,25H2,1-3H3,(H,29,30)/t17-,18-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 556.25 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 71459993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).