(3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C24H27N3O3S — CID 40916144

IUPAC(3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)NCCc1ccccc1
InChIInChI=1S/C24H27N3O3S/c1-15(2)20(22(29)25-13-12-16-8-4-3-5-9-16)26-21(28)19-14-31-24-18-11-7-6-10-17(18)23(30)27(19)24/h3-11,15,19-20,24H,12-14H2,1-2H3,(H,25,29)(H,26,28)/t19-,20-,24-/m0/s1
InChIKeyALBSMHDTCCATAY-SKPFHBQLSA-N
MW437.57 g/mol
LogP2.76
Rot. Bonds7

About (3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 40916144) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID40916144
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)NCCc1ccccc1
InChIInChI=1S/C24H27N3O3S/c1-15(2)20(22(29)25-13-12-16-8-4-3-5-9-16)26-21(28)19-14-31-24-18-11-7-6-10-17(18)23(30)27(19)24/h3-11,15,19-20,24H,12-14H2,1-2H3,(H,25,29)(H,26,28)/t19-,20-,24-/m0/s1
InChIKeyALBSMHDTCCATAY-SKPFHBQLSA-N
XLogP2.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 40916144) is (3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)NCCc1ccccc1.
What is the InChIKey of (3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is ALBSMHDTCCATAY-SKPFHBQLSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15(2)20(22(29)25-13-12-16-8-4-3-5-9-16)26-21(28)19-14-31-24-18-11-7-6-10-17(18)23(30)27(19)24/h3-11,15,19-20,24H,12-14H2,1-2H3,(H,25,29)(H,26,28)/t19-,20-,24-/m0/s1.
What are the key properties of (3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 40916144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).