(5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid

C31H32N2O9 — CID 131727232

IUPAC(5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
SMILESCN1CCc2ccccc2[C@H](N)C1=O.Cc1ccc(C(=O)[C@](O)(C(=O)O)[C@@](O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8.C11H14N2O/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;1-13-7-6-8-4-2-3-5-9(8)10(12)11(13)14/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);2-5,10H,6-7,12H2,1H3/t19-,20-;10-/m00/s1
InChIKeyDBWKDYIYNNJGEL-FQMNZWOPSA-N
MW576.60 g/mol
LogP1.70
Rot. Bonds7

About (5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid

(5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid (PubChem CID 131727232) has the molecular formula C31H32N2O9 and a molecular weight of 576.60 g/mol. Its IUPAC name is (5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid.

Molecular Properties

Compound Name(5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
PubChem CID131727232
Molecular FormulaC31H32N2O9
Molecular Weight576.60 g/mol
Exact Mass576.21
IUPAC Name(5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
SMILESCN1CCc2ccccc2[C@H](N)C1=O.Cc1ccc(C(=O)[C@](O)(C(=O)O)[C@@](O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8.C11H14N2O/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;1-13-7-6-8-4-2-3-5-9(8)10(12)11(13)14/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);2-5,10H,6-7,12H2,1H3/t19-,20-;10-/m00/s1
InChIKeyDBWKDYIYNNJGEL-FQMNZWOPSA-N
XLogP1.70
TPSA195.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 122217133
3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane
CID 90705389
3-methyl-5-(3-methylphenyl)-2,5-dihydro-1H-3-benzazepin-4-one
CID 102197918
2,3-dihydro-1H-inden-1-yl-(4-methylphenyl)methanone
CID 65408196
3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one
CID 57120150
(1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one
CID 132933854
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92767919
(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116561967
(5R)-5-(4-methoxyphenyl)-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 124647171
benzoic acid;4-methylbenzoic acid
CID 71272637
2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547382

Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The IUPAC name of (5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid (CID 131727232) is (5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid.
What is the SMILES notation for (5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The canonical SMILES for (5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid is CN1CCc2ccccc2[C@H](N)C1=O.Cc1ccc(C(=O)[C@](O)(C(=O)O)[C@@](O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The InChIKey is DBWKDYIYNNJGEL-FQMNZWOPSA-N. The full InChI is InChI=1S/C20H18O8.C11H14N2O/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;1-13-7-6-8-4-2-3-5-9(8)10(12)11(13)14/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);2-5,10H,6-7,12H2,1H3/t19-,20-;10-/m00/s1.
What are the key properties of (5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
(5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid has a molecular weight of 576.60 g/mol, XLogP of 1.70, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid is sourced from PubChem (CID 131727232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).