3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid

C37H38N2O6 — CID 69426141

IUPAC3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid
SMILESCCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CO)c1
InChIInChI=1S/C37H38N2O6/c1-2-45-30-13-9-10-26(22-30)18-20-38(21-19-35(41)42)36(43)33-16-7-5-14-31(33)32-15-6-8-17-34(32)37(44)39-24-28-12-4-3-11-27(28)23-29(39)25-40/h3-17,22,29,40H,2,18-21,23-25H2,1H3,(H,41,42)/t29-/m0/s1
InChIKeyKJZMDHSTTPDADI-LJAQVGFWSA-N
MW606.72 g/mol
LogP5.47
Rot. Bonds12

About 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69426141) has the molecular formula C37H38N2O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid
PubChem CID69426141
Molecular FormulaC37H38N2O6
Molecular Weight606.72 g/mol
Exact Mass606.27
IUPAC Name3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid
SMILESCCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CO)c1
InChIInChI=1S/C37H38N2O6/c1-2-45-30-13-9-10-26(22-30)18-20-38(21-19-35(41)42)36(43)33-16-7-5-14-31(33)32-15-6-8-17-34(32)37(44)39-24-28-12-4-3-11-27(28)23-29(39)25-40/h3-17,22,29,40H,2,18-21,23-25H2,1H3,(H,41,42)/t29-/m0/s1
InChIKeyKJZMDHSTTPDADI-LJAQVGFWSA-N
XLogP5.47
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69431432
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid
CID 69427223
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69426064
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69433687
3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid
CID 69427660
3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid
CID 69426104
3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid
CID 69430457
3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 69428483
3-[2-(3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-4-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428607
3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
CID 69427276
2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428929

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid (CID 69426141) is 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid is CCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CO)c1.
What is the InChIKey of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid?
The InChIKey is KJZMDHSTTPDADI-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H38N2O6/c1-2-45-30-13-9-10-26(22-30)18-20-38(21-19-35(41)42)36(43)33-16-7-5-14-31(33)32-15-6-8-17-34(32)37(44)39-24-28-12-4-3-11-27(28)23-29(39)25-40/h3-17,22,29,40H,2,18-21,23-25H2,1H3,(H,41,42)/t29-/m0/s1.
What are the key properties of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid?
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 606.72 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69426141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).