[3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid

C27H36N6O5S — CID 91128508

IUPAC[3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid
SMILESCCCC[C@@H](C(=O)CNS(=O)(=O)c1ccccn1)N(C(=O)O)C(Cn1ccc(-c2cccnc2)n1)C(C)(C)C
InChIInChI=1S/C27H36N6O5S/c1-5-6-11-22(23(34)18-30-39(37,38)25-12-7-8-15-29-25)33(26(35)36)24(27(2,3)4)19-32-16-13-21(31-32)20-10-9-14-28-17-20/h7-10,12-17,22,24,30H,5-6,11,18-19H2,1-4H3,(H,35,36)/t22-,24?/m0/s1
InChIKeyQQWFZVYFHAANDK-OWJIYDKWSA-N
MW556.69 g/mol
LogP3.84
Rot. Bonds13

About [3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid

[3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid (PubChem CID 91128508) has the molecular formula C27H36N6O5S and a molecular weight of 556.69 g/mol. Its IUPAC name is [3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid
PubChem CID91128508
Molecular FormulaC27H36N6O5S
Molecular Weight556.69 g/mol
Exact Mass556.25
IUPAC Name[3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid
SMILESCCCC[C@@H](C(=O)CNS(=O)(=O)c1ccccn1)N(C(=O)O)C(Cn1ccc(-c2cccnc2)n1)C(C)(C)C
InChIInChI=1S/C27H36N6O5S/c1-5-6-11-22(23(34)18-30-39(37,38)25-12-7-8-15-29-25)33(26(35)36)24(27(2,3)4)19-32-16-13-21(31-32)20-10-9-14-28-17-20/h7-10,12-17,22,24,30H,5-6,11,18-19H2,1-4H3,(H,35,36)/t22-,24?/m0/s1
InChIKeyQQWFZVYFHAANDK-OWJIYDKWSA-N
XLogP3.84
TPSA147.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid?
The IUPAC name of [3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid (CID 91128508) is [3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid.
What is the SMILES notation for [3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid?
The canonical SMILES for [3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid is CCCC[C@@H](C(=O)CNS(=O)(=O)c1ccccn1)N(C(=O)O)C(Cn1ccc(-c2cccnc2)n1)C(C)(C)C.
What is the InChIKey of [3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid?
The InChIKey is QQWFZVYFHAANDK-OWJIYDKWSA-N. The full InChI is InChI=1S/C27H36N6O5S/c1-5-6-11-22(23(34)18-30-39(37,38)25-12-7-8-15-29-25)33(26(35)36)24(27(2,3)4)19-32-16-13-21(31-32)20-10-9-14-28-17-20/h7-10,12-17,22,24,30H,5-6,11,18-19H2,1-4H3,(H,35,36)/t22-,24?/m0/s1.
What are the key properties of [3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid?
[3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid has a molecular weight of 556.69 g/mol, XLogP of 3.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid is sourced from PubChem (CID 91128508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).