(3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C22H39N5O3 — CID 138685354

IUPAC(3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCCC(N3CCNC3=O)C2)C1=O
InChIInChI=1S/C22H39N5O3/c1-15(2)12-18-20(28)27(11-7-23-18)19(13-16(3)4)21(29)25-9-5-6-17(14-25)26-10-8-24-22(26)30/h15-19,23H,5-14H2,1-4H3,(H,24,30)/t17?,18-,19-/m0/s1
InChIKeyIOGDDNCHOBMJAG-MNNMKWMVSA-N
MW421.59 g/mol
LogP1.26
Rot. Bonds7

About (3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685354) has the molecular formula C22H39N5O3 and a molecular weight of 421.59 g/mol. Its IUPAC name is (3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685354
Molecular FormulaC22H39N5O3
Molecular Weight421.59 g/mol
Exact Mass421.31
IUPAC Name(3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCCC(N3CCNC3=O)C2)C1=O
InChIInChI=1S/C22H39N5O3/c1-15(2)12-18-20(28)27(11-7-23-18)19(13-16(3)4)21(29)25-9-5-6-17(14-25)26-10-8-24-22(26)30/h15-19,23H,5-14H2,1-4H3,(H,24,30)/t17?,18-,19-/m0/s1
InChIKeyIOGDDNCHOBMJAG-MNNMKWMVSA-N
XLogP1.26
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685354) is (3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCCC(N3CCNC3=O)C2)C1=O.
What is the InChIKey of (3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is IOGDDNCHOBMJAG-MNNMKWMVSA-N. The full InChI is InChI=1S/C22H39N5O3/c1-15(2)12-18-20(28)27(11-7-23-18)19(13-16(3)4)21(29)25-9-5-6-17(14-25)26-10-8-24-22(26)30/h15-19,23H,5-14H2,1-4H3,(H,24,30)/t17?,18-,19-/m0/s1.
What are the key properties of (3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 421.59 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).