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

C35H34N2O5 — CID 69425611

IUPAC3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C35H34N2O5/c1-42-28-12-8-9-25(23-28)17-20-36(22-19-33(38)39)34(40)31-15-6-4-13-29(31)30-14-5-7-16-32(30)35(41)37-21-18-26-10-2-3-11-27(26)24-37/h2-16,23H,17-22,24H2,1H3,(H,38,39)
InChIKeyANGVBEXBIYVWBC-UHFFFAOYSA-N
MW562.67 g/mol
LogP5.72
Rot. Bonds10

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

3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69425611) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid
PubChem CID69425611
Molecular FormulaC35H34N2O5
Molecular Weight562.67 g/mol
Exact Mass562.25
IUPAC Name3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C35H34N2O5/c1-42-28-12-8-9-25(23-28)17-20-36(22-19-33(38)39)34(40)31-15-6-4-13-29(31)30-14-5-7-16-32(30)35(41)37-21-18-26-10-2-3-11-27(26)24-37/h2-16,23H,17-22,24H2,1H3,(H,38,39)
InChIKeyANGVBEXBIYVWBC-UHFFFAOYSA-N
XLogP5.72
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.72
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-methoxyphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid (CID 69425611) is 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid is COc1cccc(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-methoxyphenyl)ethyl]amino]propanoic acid?
The InChIKey is ANGVBEXBIYVWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O5/c1-42-28-12-8-9-25(23-28)17-20-36(22-19-33(38)39)34(40)31-15-6-4-13-29(31)30-14-5-7-16-32(30)35(41)37-21-18-26-10-2-3-11-27(26)24-37/h2-16,23H,17-22,24H2,1H3,(H,38,39).
What are the key properties of 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid?
3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 562.67 g/mol, XLogP of 5.72, 10 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-methoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69425611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).