(2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen

C22H25BrN4O — CID 164997448

IUPAC(2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen
SMILESCn1cncc1-c1ccc(NC(=O)[C@@H](N)[C@@H]2CCCc3ccc(Br)cc32)cc1.[H][H]
InChIInChI=1S/C22H23BrN4O.H2/c1-27-13-25-12-20(27)15-6-9-17(10-7-15)26-22(28)21(24)18-4-2-3-14-5-8-16(23)11-19(14)18;/h5-13,18,21H,2-4,24H2,1H3,(H,26,28);1H/t18-,21+;/m1./s1
InChIKeyHTFKDMDKPIOKCQ-WKOQGQMTSA-N
MW441.37 g/mol
LogP4.48
Rot. Bonds4

About (2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen

(2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen (PubChem CID 164997448) has the molecular formula C22H25BrN4O and a molecular weight of 441.37 g/mol. Its IUPAC name is (2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen
PubChem CID164997448
Molecular FormulaC22H25BrN4O
Molecular Weight441.37 g/mol
Exact Mass440.12
IUPAC Name(2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen
SMILESCn1cncc1-c1ccc(NC(=O)[C@@H](N)[C@@H]2CCCc3ccc(Br)cc32)cc1.[H][H]
InChIInChI=1S/C22H23BrN4O.H2/c1-27-13-25-12-20(27)15-6-9-17(10-7-15)26-22(28)21(24)18-4-2-3-14-5-8-16(23)11-19(14)18;/h5-13,18,21H,2-4,24H2,1H3,(H,26,28);1H/t18-,21+;/m1./s1
InChIKeyHTFKDMDKPIOKCQ-WKOQGQMTSA-N
XLogP4.48
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen?
The IUPAC name of (2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen (CID 164997448) is (2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen.
What is the SMILES notation for (2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen?
The canonical SMILES for (2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen is Cn1cncc1-c1ccc(NC(=O)[C@@H](N)[C@@H]2CCCc3ccc(Br)cc32)cc1.[H][H].
What is the InChIKey of (2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen?
The InChIKey is HTFKDMDKPIOKCQ-WKOQGQMTSA-N. The full InChI is InChI=1S/C22H23BrN4O.H2/c1-27-13-25-12-20(27)15-6-9-17(10-7-15)26-22(28)21(24)18-4-2-3-14-5-8-16(23)11-19(14)18;/h5-13,18,21H,2-4,24H2,1H3,(H,26,28);1H/t18-,21+;/m1./s1.
What are the key properties of (2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen?
(2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen has a molecular weight of 441.37 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen is sourced from PubChem (CID 164997448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).