(3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione

C16H19N3O3S — CID 166630543

IUPAC(3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione
SMILESCS[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C16H19N3O3S/c1-9(20)13-14(21)19-16(23-2,15(22)18-13)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13,17,20H,7H2,1-2H3,(H,18,22)(H,19,21)/t9-,13+,16-/m1/s1
InChIKeyJHVDPKPGLJIADF-SULUZNBOSA-N
MW333.41 g/mol
LogP0.77
Rot. Bonds4

About (3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione

(3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione (PubChem CID 166630543) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione
PubChem CID166630543
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione
SMILESCS[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C16H19N3O3S/c1-9(20)13-14(21)19-16(23-2,15(22)18-13)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13,17,20H,7H2,1-2H3,(H,18,22)(H,19,21)/t9-,13+,16-/m1/s1
InChIKeyJHVDPKPGLJIADF-SULUZNBOSA-N
XLogP0.77
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-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

2-[(2S,5S,8S)-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9-trioxo-1,4,7-triazonan-2-yl]acetamide
CID 58652476
2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10699031
(3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione
CID 102137641
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
(2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid
CID 167000700
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
3-(1H-indol-3-yl)-1-methylsulfonylpropan-1-ol
CID 57297566
(2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one
CID 177454435
(3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone
CID 163367525
2-[(2S,8S,11S,14R,17S)-17-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 155923908

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione?
The IUPAC name of (3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione (CID 166630543) is (3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione?
The canonical SMILES for (3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione is CS[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione?
The InChIKey is JHVDPKPGLJIADF-SULUZNBOSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-9(20)13-14(21)19-16(23-2,15(22)18-13)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13,17,20H,7H2,1-2H3,(H,18,22)(H,19,21)/t9-,13+,16-/m1/s1.
What are the key properties of (3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione?
(3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione has a molecular weight of 333.41 g/mol, XLogP of 0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione is sourced from PubChem (CID 166630543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).