(3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C27H37BrN2O6Si — CID 174055892

IUPAC(3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC(CNC(=O)c1ccc(Br)cc1OCCO)[C@@H]1Cc2ccccc2CN1C(=O)O
InChIInChI=1S/C27H37BrN2O6Si/c1-27(2,3)37(4,5)36-24(22-14-18-8-6-7-9-19(18)17-30(22)26(33)34)16-29-25(32)21-11-10-20(28)15-23(21)35-13-12-31/h6-11,15,22,24,31H,12-14,16-17H2,1-5H3,(H,29,32)(H,33,34)/t22-,24?/m0/s1
InChIKeyFVPQHHOKAVGDRD-OWJIYDKWSA-N
MW593.59 g/mol
LogP5.05
Rot. Bonds9

About (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 174055892) has the molecular formula C27H37BrN2O6Si and a molecular weight of 593.59 g/mol. Its IUPAC name is (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID174055892
Molecular FormulaC27H37BrN2O6Si
Molecular Weight593.59 g/mol
Exact Mass592.16
IUPAC Name(3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC(CNC(=O)c1ccc(Br)cc1OCCO)[C@@H]1Cc2ccccc2CN1C(=O)O
InChIInChI=1S/C27H37BrN2O6Si/c1-27(2,3)37(4,5)36-24(22-14-18-8-6-7-9-19(18)17-30(22)26(33)34)16-29-25(32)21-11-10-20(28)15-23(21)35-13-12-31/h6-11,15,22,24,31H,12-14,16-17H2,1-5H3,(H,29,32)(H,33,34)/t22-,24?/m0/s1
InChIKeyFVPQHHOKAVGDRD-OWJIYDKWSA-N
XLogP5.05
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.59
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 174055892) is (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)(C)[Si](C)(C)OC(CNC(=O)c1ccc(Br)cc1OCCO)[C@@H]1Cc2ccccc2CN1C(=O)O.
What is the InChIKey of (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is FVPQHHOKAVGDRD-OWJIYDKWSA-N. The full InChI is InChI=1S/C27H37BrN2O6Si/c1-27(2,3)37(4,5)36-24(22-14-18-8-6-7-9-19(18)17-30(22)26(33)34)16-29-25(32)21-11-10-20(28)15-23(21)35-13-12-31/h6-11,15,22,24,31H,12-14,16-17H2,1-5H3,(H,29,32)(H,33,34)/t22-,24?/m0/s1.
What are the key properties of (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 593.59 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 174055892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).