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

C22H29N3O4S — CID 41075600

IUPAC(3R,9bS)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C22H29N3O4S/c1-3-13(2)18(20(27)23-11-14-7-6-10-29-14)24-19(26)17-12-30-22-16-9-5-4-8-15(16)21(28)25(17)22/h4-5,8-9,13-14,17-18,22H,3,6-7,10-12H2,1-2H3,(H,23,27)(H,24,26)/t13-,14+,17+,18+,22+/m1/s1
InChIKeyPDSJGGLQYLHPKJ-IDBYTSBWSA-N
MW431.56 g/mol
LogP2.08
Rot. Bonds7

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

(3R,9bS)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 41075600) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is (3R,9bS)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-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,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID41075600
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name(3R,9bS)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C22H29N3O4S/c1-3-13(2)18(20(27)23-11-14-7-6-10-29-14)24-19(26)17-12-30-22-16-9-5-4-8-15(16)21(28)25(17)22/h4-5,8-9,13-14,17-18,22H,3,6-7,10-12H2,1-2H3,(H,23,27)(H,24,26)/t13-,14+,17+,18+,22+/m1/s1
InChIKeyPDSJGGLQYLHPKJ-IDBYTSBWSA-N
XLogP2.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R,9bR)-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7174786
(2S,3R)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoate
CID 7095063
(3R,9bS)-5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7720982
5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3765433
(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid
CID 7094915
(3R,9bR)-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093033
N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4837921
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 776917
2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3128939
(4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391569
2-cyclopentyl-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 4644788
(3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7741007

Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-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,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 41075600) is (3R,9bS)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-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,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-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,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CC[C@@H](C)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (3R,9bS)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is PDSJGGLQYLHPKJ-IDBYTSBWSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-3-13(2)18(20(27)23-11-14-7-6-10-29-14)24-19(26)17-12-30-22-16-9-5-4-8-15(16)21(28)25(17)22/h4-5,8-9,13-14,17-18,22H,3,6-7,10-12H2,1-2H3,(H,23,27)(H,24,26)/t13-,14+,17+,18+,22+/m1/s1.
What are the key properties of (3R,9bS)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bS)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 41075600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).