(2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide

C17H29N5O2 — CID 31689440

IUPAC(2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
SMILESC[C@@H](C(=O)NC1CC1)N1CCN(CC(=O)N(C)C(C)(C)C#N)CC1
InChIInChI=1S/C17H29N5O2/c1-13(16(24)19-14-5-6-14)22-9-7-21(8-10-22)11-15(23)20(4)17(2,3)12-18/h13-14H,5-11H2,1-4H3,(H,19,24)/t13-/m0/s1
InChIKeyICUDMLCFMKEAGN-ZDUSSCGKSA-N
MW335.45 g/mol
LogP0.03
Rot. Bonds6

About (2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide

(2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide (PubChem CID 31689440) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
PubChem CID31689440
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name(2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
SMILESC[C@@H](C(=O)NC1CC1)N1CCN(CC(=O)N(C)C(C)(C)C#N)CC1
InChIInChI=1S/C17H29N5O2/c1-13(16(24)19-14-5-6-14)22-9-7-21(8-10-22)11-15(23)20(4)17(2,3)12-18/h13-14H,5-11H2,1-4H3,(H,19,24)/t13-/m0/s1
InChIKeyICUDMLCFMKEAGN-ZDUSSCGKSA-N
XLogP0.03
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide?
The IUPAC name of (2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide (CID 31689440) is (2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide is C[C@@H](C(=O)NC1CC1)N1CCN(CC(=O)N(C)C(C)(C)C#N)CC1.
What is the InChIKey of (2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide?
The InChIKey is ICUDMLCFMKEAGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-13(16(24)19-14-5-6-14)22-9-7-21(8-10-22)11-15(23)20(4)17(2,3)12-18/h13-14H,5-11H2,1-4H3,(H,19,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide?
(2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide has a molecular weight of 335.45 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 31689440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).