(6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione

C26H32N2O3S — CID 71056222

IUPAC(6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
SMILESCCC(CC)[C@@H]1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S)cc1CO
InChIInChI=1S/C26H32N2O3S/c1-3-16(4-2)24-25(30)27-23(20-11-17-7-5-6-8-18(17)12-20)26(31)28(24)14-19-9-10-22(32)13-21(19)15-29/h5-10,13,16,20,23-24,29,32H,3-4,11-12,14-15H2,1-2H3,(H,27,30)/t23?,24-/m1/s1
InChIKeyUCAPULSBWLDFAR-XMMISQBUSA-N
MW452.62 g/mol
LogP3.51
Rot. Bonds7

About (6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione

(6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione (PubChem CID 71056222) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is (6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
PubChem CID71056222
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name(6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
SMILESCCC(CC)[C@@H]1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S)cc1CO
InChIInChI=1S/C26H32N2O3S/c1-3-16(4-2)24-25(30)27-23(20-11-17-7-5-6-8-18(17)12-20)26(31)28(24)14-19-9-10-22(32)13-21(19)15-29/h5-10,13,16,20,23-24,29,32H,3-4,11-12,14-15H2,1-2H3,(H,27,30)/t23?,24-/m1/s1
InChIKeyUCAPULSBWLDFAR-XMMISQBUSA-N
XLogP3.51
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione
CID 69370992
(3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 11619735
4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid
CID 69240346
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-sulfanylphenyl]methyl]piperazine-2,5-dione
CID 71056221
4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde
CID 86623578
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 59817928
(3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 11590682
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzenesulfonyl chloride
CID 59818040
1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 69372846
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde
CID 86623577
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione
CID 11712585
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(2-morpholin-4-ylphenyl)methyl]-6-pentan-3-ylpiperazine-2,5-dione
CID 59818045

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione?
The IUPAC name of (6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione (CID 71056222) is (6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione.
What is the SMILES notation for (6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione?
The canonical SMILES for (6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione is CCC(CC)[C@@H]1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S)cc1CO.
What is the InChIKey of (6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione?
The InChIKey is UCAPULSBWLDFAR-XMMISQBUSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-3-16(4-2)24-25(30)27-23(20-11-17-7-5-6-8-18(17)12-20)26(31)28(24)14-19-9-10-22(32)13-21(19)15-29/h5-10,13,16,20,23-24,29,32H,3-4,11-12,14-15H2,1-2H3,(H,27,30)/t23?,24-/m1/s1.
What are the key properties of (6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione?
(6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione has a molecular weight of 452.62 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 71056222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).