[(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid

C26H35N3O5 — CID 138617301

IUPAC[(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
SMILESCC(=O)Nc1cc2c(cn1)OCc1cc(OC[C@](C)(CC(C)C)N(C(=O)O)C(C)(C)C)ccc1-2
InChIInChI=1S/C26H35N3O5/c1-16(2)12-26(7,29(24(31)32)25(4,5)6)15-34-19-8-9-20-18(10-19)14-33-22-13-27-23(11-21(20)22)28-17(3)30/h8-11,13,16H,12,14-15H2,1-7H3,(H,31,32)(H,27,28,30)/t26-/m0/s1
InChIKeyZZDCURABPFILKO-SANMLTNESA-N
MW469.58 g/mol
LogP5.56
Rot. Bonds7

About [(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid

[(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid (PubChem CID 138617301) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is [(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
PubChem CID138617301
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name[(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
SMILESCC(=O)Nc1cc2c(cn1)OCc1cc(OC[C@](C)(CC(C)C)N(C(=O)O)C(C)(C)C)ccc1-2
InChIInChI=1S/C26H35N3O5/c1-16(2)12-26(7,29(24(31)32)25(4,5)6)15-34-19-8-9-20-18(10-19)14-33-22-13-27-23(11-21(20)22)28-17(3)30/h8-11,13,16H,12,14-15H2,1-7H3,(H,31,32)(H,27,28,30)/t26-/m0/s1
InChIKeyZZDCURABPFILKO-SANMLTNESA-N
XLogP5.56
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid (CID 138617301) is [(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid is CC(=O)Nc1cc2c(cn1)OCc1cc(OC[C@](C)(CC(C)C)N(C(=O)O)C(C)(C)C)ccc1-2.
What is the InChIKey of [(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
The InChIKey is ZZDCURABPFILKO-SANMLTNESA-N. The full InChI is InChI=1S/C26H35N3O5/c1-16(2)12-26(7,29(24(31)32)25(4,5)6)15-34-19-8-9-20-18(10-19)14-33-22-13-27-23(11-21(20)22)28-17(3)30/h8-11,13,16H,12,14-15H2,1-7H3,(H,31,32)(H,27,28,30)/t26-/m0/s1.
What are the key properties of [(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
[(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid has a molecular weight of 469.58 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 138617301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).