(3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione

C16H22N2O3 — CID 139591013

IUPAC(3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione
SMILESC[C@H]([C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O)[C@@H](C)O
InChIInChI=1S/C16H22N2O3/c1-10(11(2)19)14-16(21)18(3)13(15(20)17-14)9-12-7-5-4-6-8-12/h4-8,10-11,13-14,19H,9H2,1-3H3,(H,17,20)/t10-,11+,13+,14-/m0/s1
InChIKeyINKLEHBIDANLJD-UNJBNNCHSA-N
MW290.36 g/mol
LogP0.57
Rot. Bonds4

About (3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione

(3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione (PubChem CID 139591013) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione
PubChem CID139591013
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione
SMILESC[C@H]([C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O)[C@@H](C)O
InChIInChI=1S/C16H22N2O3/c1-10(11(2)19)14-16(21)18(3)13(15(20)17-14)9-12-7-5-4-6-8-12/h4-8,10-11,13-14,19H,9H2,1-3H3,(H,17,20)/t10-,11+,13+,14-/m0/s1
InChIKeyINKLEHBIDANLJD-UNJBNNCHSA-N
XLogP0.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Carboxymethyl-6-benzyl-2,5-diketopiperazine
CID 119494
Cyclo-(L-phenylalanyl-4R-hydroxy-L-proline)
CID 10467786
cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
Diol-Based HIV-1 protease inhibitor 6
CID 6326364
(2S,5S)-3,6-Dioxo-5-(phenylmethyl)-2-piperazineacetic acid
CID 111054
Diol-Based HIV-1 protease inhibitor 5
CID 6326363
N-{3-methyl-1-oxo-1-[(2-phenylethyl)amino]butan-2-yl}cyclohexanecarboxamide
CID 16003386
(3S,6S,9S,12S)-3-benzyl-9,12-di-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
CID 25154747
(3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide
CID 9865804
(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
CID 145864195
(2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
CID 44380918

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione?
The IUPAC name of (3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione (CID 139591013) is (3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione?
The canonical SMILES for (3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione is C[C@H]([C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O)[C@@H](C)O.
What is the InChIKey of (3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione?
The InChIKey is INKLEHBIDANLJD-UNJBNNCHSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(11(2)19)14-16(21)18(3)13(15(20)17-14)9-12-7-5-4-6-8-12/h4-8,10-11,13-14,19H,9H2,1-3H3,(H,17,20)/t10-,11+,13+,14-/m0/s1.
What are the key properties of (3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione?
(3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione has a molecular weight of 290.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-benzyl-3-[(2R,3R)-3-hydroxybutan-2-yl]-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 139591013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).