(3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

C37H47N3O3S — CID 159669530

IUPAC(3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)CC(C)(C)C)c1ccc(-c2nc(C(C)(C)C)cs2)cc1
InChIInChI=1S/C37H47N3O3S/c1-22(2)17-28-33(42)39-31(27-18-25-11-9-10-12-26(25)19-27)35(43)40(28)32(29(41)20-36(3,4)5)23-13-15-24(16-14-23)34-38-30(21-44-34)37(6,7)8/h9-16,21-22,27-28,31-32H,17-20H2,1-8H3,(H,39,42)/t28-,31-,32-/m1/s1
InChIKeyMTVAVCREJVSWFG-DOTMXCTOSA-N
MW613.87 g/mol
LogP7.31
Rot. Bonds8

About (3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

(3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 159669530) has the molecular formula C37H47N3O3S and a molecular weight of 613.87 g/mol. Its IUPAC name is (3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID159669530
Molecular FormulaC37H47N3O3S
Molecular Weight613.87 g/mol
Exact Mass613.33
IUPAC Name(3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)CC(C)(C)C)c1ccc(-c2nc(C(C)(C)C)cs2)cc1
InChIInChI=1S/C37H47N3O3S/c1-22(2)17-28-33(42)39-31(27-18-25-11-9-10-12-26(25)19-27)35(43)40(28)32(29(41)20-36(3,4)5)23-13-15-24(16-14-23)34-38-30(21-44-34)37(6,7)8/h9-16,21-22,27-28,31-32H,17-20H2,1-8H3,(H,39,42)/t28-,31-,32-/m1/s1
InChIKeyMTVAVCREJVSWFG-DOTMXCTOSA-N
XLogP7.31
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.87
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 159669530) is (3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)CC(C)(C)C)c1ccc(-c2nc(C(C)(C)C)cs2)cc1.
What is the InChIKey of (3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is MTVAVCREJVSWFG-DOTMXCTOSA-N. The full InChI is InChI=1S/C37H47N3O3S/c1-22(2)17-28-33(42)39-31(27-18-25-11-9-10-12-26(25)19-27)35(43)40(28)32(29(41)20-36(3,4)5)23-13-15-24(16-14-23)34-38-30(21-44-34)37(6,7)8/h9-16,21-22,27-28,31-32H,17-20H2,1-8H3,(H,39,42)/t28-,31-,32-/m1/s1.
What are the key properties of (3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
(3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 613.87 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-[(1R)-1-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-4,4-dimethyl-2-oxopentyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 159669530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).