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

C22H39N5O3 — CID 138685356

IUPAC(3S)-1-[4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCCC(N2CCNC2=O)C1)N1CCN[C@@H](CC(C)C)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-XBMUEBEBSA-N
MW421.59 g/mol
LogP1.26
Rot. Bonds7

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

(3S)-1-[4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685356) has the molecular formula C22H39N5O3 and a molecular weight of 421.59 g/mol. Its IUPAC name is (3S)-1-[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-[4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685356
Molecular FormulaC22H39N5O3
Molecular Weight421.59 g/mol
Exact Mass421.31
IUPAC Name(3S)-1-[4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCCC(N2CCNC2=O)C1)N1CCN[C@@H](CC(C)C)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-XBMUEBEBSA-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-[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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Related Compounds

(3S)-1-[4-methyl-1-[4-(2-methylpropyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685832
(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685320
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
CID 138685836
2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
CID 138685835
N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide
CID 138685889
N-[2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]ethyl]acetamide
CID 138685565
propan-2-yl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate
CID 138749176
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-(4-methylpentan-2-yl)acetamide
CID 138685787
N-(3-methylbutan-2-yl)-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685933
N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685349
N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)acetamide
CID 155164424
(3S)-1-[(2S)-1-[3-(azetidin-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138748972

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[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-[4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685356) is (3S)-1-[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-[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-[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)CC(C(=O)N1CCCC(N2CCNC2=O)C1)N1CCN[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-1-[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-XBMUEBEBSA-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-[4-methyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[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-[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 138685356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).