(2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide

C18H30N4O3 — CID 142992313

IUPAC(2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide
SMILESC[C@H](NC(=O)[C@@H](O)C1CCCCC1)C(=O)Nc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C18H30N4O3/c1-11(19-17(25)15(23)12-8-6-5-7-9-12)16(24)20-14-10-13(21-22-14)18(2,3)4/h10-12,15,23H,5-9H2,1-4H3,(H,19,25)(H2,20,21,22,24)/t11-,15-/m0/s1
InChIKeyMRYGTUPMYLIZFP-NHYWBVRUSA-N
MW350.46 g/mol
LogP2.09
Rot. Bonds5

About (2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide

(2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide (PubChem CID 142992313) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide
PubChem CID142992313
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name(2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide
SMILESC[C@H](NC(=O)[C@@H](O)C1CCCCC1)C(=O)Nc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C18H30N4O3/c1-11(19-17(25)15(23)12-8-6-5-7-9-12)16(24)20-14-10-13(21-22-14)18(2,3)4/h10-12,15,23H,5-9H2,1-4H3,(H,19,25)(H2,20,21,22,24)/t11-,15-/m0/s1
InChIKeyMRYGTUPMYLIZFP-NHYWBVRUSA-N
XLogP2.09
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide?
The IUPAC name of (2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide (CID 142992313) is (2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide?
The canonical SMILES for (2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide is C[C@H](NC(=O)[C@@H](O)C1CCCCC1)C(=O)Nc1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of (2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide?
The InChIKey is MRYGTUPMYLIZFP-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-11(19-17(25)15(23)12-8-6-5-7-9-12)16(24)20-14-10-13(21-22-14)18(2,3)4/h10-12,15,23H,5-9H2,1-4H3,(H,19,25)(H2,20,21,22,24)/t11-,15-/m0/s1.
What are the key properties of (2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide?
(2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide has a molecular weight of 350.46 g/mol, XLogP of 2.09, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]propanamide is sourced from PubChem (CID 142992313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).