4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid

C25H34N2O3 — CID 25210614

IUPAC4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCc2ccccc2CC1
InChIInChI=1S/C25H34N2O3/c1-24(2,27-9-7-17-5-3-4-6-18(17)8-10-27)22(28)26-21-19-11-16-12-20(21)15-25(13-16,14-19)23(29)30/h3-6,16,19-21H,7-15H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyLNWIFLDINBCFIC-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.26
Rot. Bonds4

About 4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid

4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 25210614) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
PubChem CID25210614
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCc2ccccc2CC1
InChIInChI=1S/C25H34N2O3/c1-24(2,27-9-7-17-5-3-4-6-18(17)8-10-27)22(28)26-21-19-11-16-12-20(21)15-25(13-16,14-19)23(29)30/h3-6,16,19-21H,7-15H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyLNWIFLDINBCFIC-UHFFFAOYSA-N
XLogP3.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid with MolForge

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Related Compounds

N-{2-[(1-adamantylcarbonyl)amino]-3-phenylpropanoyl}phenylalanine
CID 11835122
4-[[1-(2-Fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid
CID 21099732
4-[[1-(3-Fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid
CID 21099733
4-[[1-(4-Fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid
CID 21099737
4-[[2-[4-(2,4-Difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 25210664
4-[[2-[4-(2-Fluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 25210689
4-[[2-[4-Benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid
CID 66628830
4-[[2-[4-Benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid
CID 68496572
Alanine, N-[N-(1-adamantylcarbonyl)glycyl]-3-phenyl-, l-
CID 585543
4-[[2-[4-(4-Chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11576198
4-[[2-Methyl-2-(4-phenylpiperidin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 11626012
4-[[1-(4-Methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
CID 21099686

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid (CID 25210614) is 4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCc2ccccc2CC1.
What is the InChIKey of 4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is LNWIFLDINBCFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-24(2,27-9-7-17-5-3-4-6-18(17)8-10-27)22(28)26-21-19-11-16-12-20(21)15-25(13-16,14-19)23(29)30/h3-6,16,19-21H,7-15H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 410.56 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 25210614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).