4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid

C38H46N2O5Si — CID 59060782

IUPAC4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](COc1ccccc1)CN(Cc1ccccc1)C[C@H]1CCc2cc(-c3ccnc(C(=O)O)c3)ccc2O1
InChIInChI=1S/C38H46N2O5Si/c1-38(2,3)46(4,5)45-34(27-43-32-14-10-7-11-15-32)26-40(24-28-12-8-6-9-13-28)25-33-18-16-31-22-29(17-19-36(31)44-33)30-20-21-39-35(23-30)37(41)42/h6-15,17,19-23,33-34H,16,18,24-27H2,1-5H3,(H,41,42)/t33-,34+/m1/s1
InChIKeyCIZLRZPSBITDFJ-NOCHOARKSA-N
MW638.88 g/mol
LogP8.11
Rot. Bonds13

About 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid

4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid (PubChem CID 59060782) has the molecular formula C38H46N2O5Si and a molecular weight of 638.88 g/mol. Its IUPAC name is 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid
PubChem CID59060782
Molecular FormulaC38H46N2O5Si
Molecular Weight638.88 g/mol
Exact Mass638.32
IUPAC Name4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](COc1ccccc1)CN(Cc1ccccc1)C[C@H]1CCc2cc(-c3ccnc(C(=O)O)c3)ccc2O1
InChIInChI=1S/C38H46N2O5Si/c1-38(2,3)46(4,5)45-34(27-43-32-14-10-7-11-15-32)26-40(24-28-12-8-6-9-13-28)25-33-18-16-31-22-29(17-19-36(31)44-33)30-20-21-39-35(23-30)37(41)42/h6-15,17,19-23,33-34H,16,18,24-27H2,1-5H3,(H,41,42)/t33-,34+/m1/s1
InChIKeyCIZLRZPSBITDFJ-NOCHOARKSA-N
XLogP8.11
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.88
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid (CID 59060782) is 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@H](COc1ccccc1)CN(Cc1ccccc1)C[C@H]1CCc2cc(-c3ccnc(C(=O)O)c3)ccc2O1.
What is the InChIKey of 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid?
The InChIKey is CIZLRZPSBITDFJ-NOCHOARKSA-N. The full InChI is InChI=1S/C38H46N2O5Si/c1-38(2,3)46(4,5)45-34(27-43-32-14-10-7-11-15-32)26-40(24-28-12-8-6-9-13-28)25-33-18-16-31-22-29(17-19-36(31)44-33)30-20-21-39-35(23-30)37(41)42/h6-15,17,19-23,33-34H,16,18,24-27H2,1-5H3,(H,41,42)/t33-,34+/m1/s1.
What are the key properties of 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid?
4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid has a molecular weight of 638.88 g/mol, XLogP of 8.11, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59060782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).