4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid

C27H34F2N2O5Si — CID 160506767

IUPAC4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid
SMILESCCOc1ccc2c(c1)CCN(C(=O)NCCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C27H34F2N2O5Si/c1-5-36-19-8-9-20-18(16-19)10-12-31(27(35)30-11-6-7-24(33)34)25(20)23(32)15-17-13-21(28)26(22(29)14-17)37(2,3)4/h8-9,13-14,16,25H,5-7,10-12,15H2,1-4H3,(H,30,35)(H,33,34)/t25-/m1/s1
InChIKeyQSMYMYZHWQHVKK-RUZDIDTESA-N
MW532.66 g/mol
LogP4.19
Rot. Bonds10

About 4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid

4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid (PubChem CID 160506767) has the molecular formula C27H34F2N2O5Si and a molecular weight of 532.66 g/mol. Its IUPAC name is 4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid
PubChem CID160506767
Molecular FormulaC27H34F2N2O5Si
Molecular Weight532.66 g/mol
Exact Mass532.22
IUPAC Name4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid
SMILESCCOc1ccc2c(c1)CCN(C(=O)NCCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C27H34F2N2O5Si/c1-5-36-19-8-9-20-18(16-19)10-12-31(27(35)30-11-6-7-24(33)34)25(20)23(32)15-17-13-21(28)26(22(29)14-17)37(2,3)4/h8-9,13-14,16,25H,5-7,10-12,15H2,1-4H3,(H,30,35)(H,33,34)/t25-/m1/s1
InChIKeyQSMYMYZHWQHVKK-RUZDIDTESA-N
XLogP4.19
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid (CID 160506767) is 4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid is CCOc1ccc2c(c1)CCN(C(=O)NCCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1.
What is the InChIKey of 4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid?
The InChIKey is QSMYMYZHWQHVKK-RUZDIDTESA-N. The full InChI is InChI=1S/C27H34F2N2O5Si/c1-5-36-19-8-9-20-18(16-19)10-12-31(27(35)30-11-6-7-24(33)34)25(20)23(32)15-17-13-21(28)26(22(29)14-17)37(2,3)4/h8-9,13-14,16,25H,5-7,10-12,15H2,1-4H3,(H,30,35)(H,33,34)/t25-/m1/s1.
What are the key properties of 4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid?
4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid has a molecular weight of 532.66 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 160506767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).