2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C29H27N3O3 — CID 22451845

IUPAC2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C#Cc2ccc3c(c2)CC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C29H27N3O3/c30-28(31)23-11-8-21(9-12-23)6-7-22-10-13-24-19-32(15-14-20-4-2-1-3-5-20)29(35)26(18-27(33)34)17-25(24)16-22/h1-5,8-13,16,26H,14-15,17-19H2,(H3,30,31)(H,33,34)
InChIKeyAZZGHRJTPFSBMK-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.59
Rot. Bonds6

About 2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 22451845) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID22451845
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C#Cc2ccc3c(c2)CC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C29H27N3O3/c30-28(31)23-11-8-21(9-12-23)6-7-22-10-13-24-19-32(15-14-20-4-2-1-3-5-20)29(35)26(18-27(33)34)17-25(24)16-22/h1-5,8-13,16,26H,14-15,17-19H2,(H3,30,31)(H,33,34)
InChIKeyAZZGHRJTPFSBMK-UHFFFAOYSA-N
XLogP3.59
TPSA107.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 70094305
N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 22451856
2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 174304221
2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid
CID 67574558
2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
CID 100989181
3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid
CID 21459371
2-[(3S,5S)-5-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57090111
2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 23297694
2-[8-[2-(4-cyanophenyl)ethenyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 70092325
2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid
CID 67719636
2-[(2R)-1-methyl-3-oxo-4-(2-phenylethyl)-7-phenylmethoxycarbonyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 54137617
2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid
CID 70059112

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 22451845) is 2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C#Cc2ccc3c(c2)CC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1.
What is the InChIKey of 2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is AZZGHRJTPFSBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c30-28(31)23-11-8-21(9-12-23)6-7-22-10-13-24-19-32(15-14-20-4-2-1-3-5-20)29(35)26(18-27(33)34)17-25(24)16-22/h1-5,8-13,16,26H,14-15,17-19H2,(H3,30,31)(H,33,34).
What are the key properties of 2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 465.55 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 22451845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).