N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide

C22H32N6O4S — CID 162643630

IUPACN-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N[C@@H](CS(=O)(=O)N1CCN(c2ccccn2)CC1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H32N6O4S/c1-21(2,3)14-19(29)25-17(20(30)26-22(16-23)7-8-22)15-33(31,32)28-12-10-27(11-13-28)18-6-4-5-9-24-18/h4-6,9,17H,7-8,10-15H2,1-3H3,(H,25,29)(H,26,30)/t17-/m0/s1
InChIKeySJKOGFYCCHOYII-KRWDZBQOSA-N
MW476.60 g/mol
LogP0.63
Rot. Bonds8

About N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide

N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide (PubChem CID 162643630) has the molecular formula C22H32N6O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide
PubChem CID162643630
Molecular FormulaC22H32N6O4S
Molecular Weight476.60 g/mol
Exact Mass476.22
IUPAC NameN-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N[C@@H](CS(=O)(=O)N1CCN(c2ccccn2)CC1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H32N6O4S/c1-21(2,3)14-19(29)25-17(20(30)26-22(16-23)7-8-22)15-33(31,32)28-12-10-27(11-13-28)18-6-4-5-9-24-18/h4-6,9,17H,7-8,10-15H2,1-3H3,(H,25,29)(H,26,30)/t17-/m0/s1
InChIKeySJKOGFYCCHOYII-KRWDZBQOSA-N
XLogP0.63
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide (CID 162643630) is N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N[C@@H](CS(=O)(=O)N1CCN(c2ccccn2)CC1)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is SJKOGFYCCHOYII-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N6O4S/c1-21(2,3)14-19(29)25-17(20(30)26-22(16-23)7-8-22)15-33(31,32)28-12-10-27(11-13-28)18-6-4-5-9-24-18/h4-6,9,17H,7-8,10-15H2,1-3H3,(H,25,29)(H,26,30)/t17-/m0/s1.
What are the key properties of N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide?
N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 476.60 g/mol, XLogP of 0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 162643630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).