3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid

C30H39N3O4 — CID 23297800

IUPAC3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid
SMILESCN(CCC1CCNCC1)C(=O)c1ccc2c(c1)CC(CCC(=O)O)C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C30H39N3O4/c1-32(17-13-23-11-15-31-16-12-23)29(36)24-7-8-26-21-33(18-14-22-5-3-2-4-6-22)30(37)25(9-10-28(34)35)20-27(26)19-24/h2-8,19,23,25,31H,9-18,20-21H2,1H3,(H,34,35)
InChIKeyWBZPZTNCLJJAQK-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.76
Rot. Bonds10

About 3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid

3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid (PubChem CID 23297800) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is 3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid
PubChem CID23297800
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Name3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid
SMILESCN(CCC1CCNCC1)C(=O)c1ccc2c(c1)CC(CCC(=O)O)C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C30H39N3O4/c1-32(17-13-23-11-15-31-16-12-23)29(36)24-7-8-26-21-33(18-14-22-5-3-2-4-6-22)30(37)25(9-10-28(34)35)20-27(26)19-24/h2-8,19,23,25,31H,9-18,20-21H2,1H3,(H,34,35)
InChIKeyWBZPZTNCLJJAQK-UHFFFAOYSA-N
XLogP3.76
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Amiglumide
CID 10478431
4-Dipentylcarbamoyl-4-[(naphthalene-2-carbonyl)-amino]-butyric acid
CID 178143
{2-Benzyl-7-[methyl-(2-piperidin-4-yl-ethyl)-carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl}-acetic acid
CID 23297694
Tomoglumide
CID 65852
5-Dipentylcarbamoyl-5-[((R)-naphthalene-2-carbonyl)-amino]-pentanoic acid
CID 44381915
(2S,4R)-2-butyl-6-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
CID 10531005
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid
CID 10554727
(2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
CID 11800528
2-[[4-[(2-Methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127039678
{7-[Methyl-(2-piperidin-4-yl-ethyl)-carbamoyl]-3-oxo-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl}-acetic acid
CID 9983098
{7-[Methyl-(2-piperidin-4-yl-ethyl)-carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl}-acetic acid
CID 10475325
{2-Methyl-7-[methyl-(2-piperidin-4-yl-ethyl)-carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl}-acetic acid
CID 22451721

Frequently Asked Questions

What is the IUPAC name of 3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid?
The IUPAC name of 3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid (CID 23297800) is 3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid is CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)CC(CCC(=O)O)C(=O)N(CCc1ccccc1)C2.
What is the InChIKey of 3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid?
The InChIKey is WBZPZTNCLJJAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-32(17-13-23-11-15-31-16-12-23)29(36)24-7-8-26-21-33(18-14-22-5-3-2-4-6-22)30(37)25(9-10-28(34)35)20-27(26)19-24/h2-8,19,23,25,31H,9-18,20-21H2,1H3,(H,34,35).
What are the key properties of 3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid?
3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid has a molecular weight of 505.66 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]propanoic acid is sourced from PubChem (CID 23297800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).