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

C27H36N6O5S — CID 23648436

IUPAC[(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2cccnc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C27H36N6O5S/c1-5-6-11-22(23(34)18-30-39(36,37)25-12-7-8-15-29-25)31-26(35)38-24(27(2,3)4)19-33-16-13-21(32-33)20-10-9-14-28-17-20/h7-10,12-17,22,24,30H,5-6,11,18-19H2,1-4H3,(H,31,35)/t22-,24+/m0/s1
InChIKeyJBXZNIFMTVSEQN-LADGPHEKSA-N
MW556.69 g/mol
LogP3.59
Rot. Bonds13

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

[(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate (PubChem CID 23648436) has the molecular formula C27H36N6O5S and a molecular weight of 556.69 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
PubChem CID23648436
Molecular FormulaC27H36N6O5S
Molecular Weight556.69 g/mol
Exact Mass556.25
IUPAC Name[(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2cccnc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C27H36N6O5S/c1-5-6-11-22(23(34)18-30-39(36,37)25-12-7-8-15-29-25)31-26(35)38-24(27(2,3)4)19-33-16-13-21(32-33)20-10-9-14-28-17-20/h7-10,12-17,22,24,30H,5-6,11,18-19H2,1-4H3,(H,31,35)/t22-,24+/m0/s1
InChIKeyJBXZNIFMTVSEQN-LADGPHEKSA-N
XLogP3.59
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The IUPAC name of [(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate (CID 23648436) is [(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The canonical SMILES for [(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2cccnc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The InChIKey is JBXZNIFMTVSEQN-LADGPHEKSA-N. The full InChI is InChI=1S/C27H36N6O5S/c1-5-6-11-22(23(34)18-30-39(36,37)25-12-7-8-15-29-25)31-26(35)38-24(27(2,3)4)19-33-16-13-21(32-33)20-10-9-14-28-17-20/h7-10,12-17,22,24,30H,5-6,11,18-19H2,1-4H3,(H,31,35)/t22-,24+/m0/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
[(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate has a molecular weight of 556.69 g/mol, XLogP of 3.59, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 23648436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).