1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C24H28N2O5 — CID 19850866

IUPAC1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCCN(CC(CCc1ccccc1)C(=O)O)C(=O)C1NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C24H28N2O5/c1-2-26(15-18(23(28)29)13-12-16-8-4-3-5-9-16)22(27)21-19-11-7-6-10-17(19)14-20(25-21)24(30)31/h3-11,18,20-21,25H,2,12-15H2,1H3,(H,28,29)(H,30,31)
InChIKeyORMLOICQIJLSSO-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.51
Rot. Bonds9

About 1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 19850866) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID19850866
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCCN(CC(CCc1ccccc1)C(=O)O)C(=O)C1NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C24H28N2O5/c1-2-26(15-18(23(28)29)13-12-16-8-4-3-5-9-16)22(27)21-19-11-7-6-10-17(19)14-20(25-21)24(30)31/h3-11,18,20-21,25H,2,12-15H2,1H3,(H,28,29)(H,30,31)
InChIKeyORMLOICQIJLSSO-UHFFFAOYSA-N
XLogP2.51
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 54243401
(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54561817
(3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13145846
1-[butyl-(2-carboxy-4-phenylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 71322423
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 141111566
N-ethyl-N-(2-methylbutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 80567400
2-(azetidin-3-yl)-N-ethyl-N-(2-phenylethyl)propanamide
CID 116676512
(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 70090890
1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 123378457
N-benzyl-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698818
(2S)-N-ethyl-N-(2-ethylbutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61156300

Frequently Asked Questions

What is the IUPAC name of 1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 19850866) is 1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is CCN(CC(CCc1ccccc1)C(=O)O)C(=O)C1NC(C(=O)O)Cc2ccccc21.
What is the InChIKey of 1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is ORMLOICQIJLSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-2-26(15-18(23(28)29)13-12-16-8-4-3-5-9-16)22(27)21-19-11-7-6-10-17(19)14-20(25-21)24(30)31/h3-11,18,20-21,25H,2,12-15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 19850866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).