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

C36H36N2O5 — CID 69425485

IUPAC3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid
SMILESCCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C36H36N2O5/c1-2-43-29-13-9-10-26(24-29)18-21-37(23-20-34(39)40)35(41)32-16-7-5-14-30(32)31-15-6-8-17-33(31)36(42)38-22-19-27-11-3-4-12-28(27)25-38/h3-17,24H,2,18-23,25H2,1H3,(H,39,40)
InChIKeyPSSVEXRGYXHXHC-UHFFFAOYSA-N
MW576.69 g/mol
LogP6.11
Rot. Bonds11

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

3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69425485) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid
PubChem CID69425485
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Name3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid
SMILESCCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C36H36N2O5/c1-2-43-29-13-9-10-26(24-29)18-21-37(23-20-34(39)40)35(41)32-16-7-5-14-30(32)31-15-6-8-17-33(31)36(42)38-22-19-27-11-3-4-12-28(27)25-38/h3-17,24H,2,18-23,25H2,1H3,(H,39,40)
InChIKeyPSSVEXRGYXHXHC-UHFFFAOYSA-N
XLogP6.11
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid (CID 69425485) is 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid is CCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid?
The InChIKey is PSSVEXRGYXHXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-2-43-29-13-9-10-26(24-29)18-21-37(23-20-34(39)40)35(41)32-16-7-5-14-30(32)31-15-6-8-17-33(31)36(42)38-22-19-27-11-3-4-12-28(27)25-38/h3-17,24H,2,18-23,25H2,1H3,(H,39,40).
What are the key properties of 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid?
3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 576.69 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69425485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).