(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide

C22H36N4O2+2 — CID 8774331

IUPAC(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C22H34N4O2/c1-17(2)19-6-8-20(9-7-19)23-22(28)18(3)25-14-12-24(13-15-25)16-21(27)26-10-4-5-11-26/h6-9,17-18H,4-5,10-16H2,1-3H3,(H,23,28)/p+2/t18-/m1/s1
InChIKeyINCVFZVGDGLMBW-GOSISDBHSA-P
MW388.56 g/mol
LogP-0.46
Rot. Bonds6

About (2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide

(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 8774331) has the molecular formula C22H36N4O2+2 and a molecular weight of 388.56 g/mol. Its IUPAC name is (2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
PubChem CID8774331
Molecular FormulaC22H36N4O2+2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C22H34N4O2/c1-17(2)19-6-8-20(9-7-19)23-22(28)18(3)25-14-12-24(13-15-25)16-21(27)26-10-4-5-11-26/h6-9,17-18H,4-5,10-16H2,1-3H3,(H,23,28)/p+2/t18-/m1/s1
InChIKeyINCVFZVGDGLMBW-GOSISDBHSA-P
XLogP-0.46
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8774303
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774085
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 8896302
(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide
CID 8774325
(2R)-N-(4-fluorophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide
CID 8774337
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553
(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 9267789
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774135
(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774033
(2S)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774334
(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of (2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide (CID 8774331) is (2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](CC(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of (2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is INCVFZVGDGLMBW-GOSISDBHSA-P. The full InChI is InChI=1S/C22H34N4O2/c1-17(2)19-6-8-20(9-7-19)23-22(28)18(3)25-14-12-24(13-15-25)16-21(27)26-10-4-5-11-26/h6-9,17-18H,4-5,10-16H2,1-3H3,(H,23,28)/p+2/t18-/m1/s1.
What are the key properties of (2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide?
(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 388.56 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 8774331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).