(2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride

C24H42ClN5O6 — CID 174210599

IUPAC(2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride
SMILESCC(C)(O)CC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)CC(=O)N2CCNCC2)CC1.Cl
InChIInChI=1S/C24H41N5O6.ClH/c1-23(2,34)16-19(30)27-12-14-28(15-13-27)21(32)18-6-5-9-29(18)22(33)35-24(3,4)17-20(31)26-10-7-25-8-11-26;/h18,25,34H,5-17H2,1-4H3;1H/t18-;/m0./s1
InChIKeyQKLAZZPGJLXMIJ-FERBBOLQSA-N
MW532.08 g/mol
LogP0.44
Rot. Bonds6

About (2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride

(2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride (PubChem CID 174210599) has the molecular formula C24H42ClN5O6 and a molecular weight of 532.08 g/mol. Its IUPAC name is (2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride
PubChem CID174210599
Molecular FormulaC24H42ClN5O6
Molecular Weight532.08 g/mol
Exact Mass531.28
IUPAC Name(2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride
SMILESCC(C)(O)CC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)CC(=O)N2CCNCC2)CC1.Cl
InChIInChI=1S/C24H41N5O6.ClH/c1-23(2,34)16-19(30)27-12-14-28(15-13-27)21(32)18-6-5-9-29(18)22(33)35-24(3,4)17-20(31)26-10-7-25-8-11-26;/h18,25,34H,5-17H2,1-4H3;1H/t18-;/m0./s1
InChIKeyQKLAZZPGJLXMIJ-FERBBOLQSA-N
XLogP0.44
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.08
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride with MolForge

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Related Compounds

1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119415727
2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 61176844
tert-butyl 2-(piperazine-1-carbonyl)azetidine-1-carboxylate
CID 175527976
2-[(2-methylpropan-2-yl)oxy]-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 115949467
2-methylpropyl 2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 61176281
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
N,N-dimethyl-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
CID 79154087
1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]but-3-en-1-one
CID 62677215
3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 166085462
2-cyclopentyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 61175911
tert-butyl (2R)-2-[4-(dimethylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 143899487
benzyl (2R)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 93481134

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of (2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride (CID 174210599) is (2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for (2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for (2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride is CC(C)(O)CC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)CC(=O)N2CCNCC2)CC1.Cl.
What is the InChIKey of (2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is QKLAZZPGJLXMIJ-FERBBOLQSA-N. The full InChI is InChI=1S/C24H41N5O6.ClH/c1-23(2,34)16-19(30)27-12-14-28(15-13-27)21(32)18-6-5-9-29(18)22(33)35-24(3,4)17-20(31)26-10-7-25-8-11-26;/h18,25,34H,5-17H2,1-4H3;1H/t18-;/m0./s1.
What are the key properties of (2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride?
(2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 532.08 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 174210599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).