(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C24H35N3O3S — CID 40853463

IUPAC(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C
InChIInChI=1S/C24H35N3O3S/c1-14(2)11-12-25-20(28)18(13-15(3)4)26-21(29)19-24(5,6)31-23-17-10-8-7-9-16(17)22(30)27(19)23/h7-10,14-15,18-19,23H,11-13H2,1-6H3,(H,25,28)(H,26,29)/t18-,19+,23+/m0/s1
InChIKeyJJTCYRWWBGWERI-YCRNBWNJSA-N
MW445.63 g/mol
LogP3.73
Rot. Bonds8

About (3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 40853463) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is (3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID40853463
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC Name(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C
InChIInChI=1S/C24H35N3O3S/c1-14(2)11-12-25-20(28)18(13-15(3)4)26-21(29)19-24(5,6)31-23-17-10-8-7-9-16(17)22(30)27(19)23/h7-10,14-15,18-19,23H,11-13H2,1-6H3,(H,25,28)(H,26,29)/t18-,19+,23+/m0/s1
InChIKeyJJTCYRWWBGWERI-YCRNBWNJSA-N
XLogP3.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Related Compounds

(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoate
CID 7095361
(2S)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoate
CID 7095351
(3R,9bS)-N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40915878
(3R,9bS)-2,2-dimethyl-N-[(2S)-4-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40826463
(2S)-2-[[(2S)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 40853528
(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 40853524
(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 41057979
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7092723
(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid
CID 7094043
(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate
CID 7068712
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7734550
N-[1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4907204

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 40853463) is (3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C.
What is the InChIKey of (3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is JJTCYRWWBGWERI-YCRNBWNJSA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-14(2)11-12-25-20(28)18(13-15(3)4)26-21(29)19-24(5,6)31-23-17-10-8-7-9-16(17)22(30)27(19)23/h7-10,14-15,18-19,23H,11-13H2,1-6H3,(H,25,28)(H,26,29)/t18-,19+,23+/m0/s1.
What are the key properties of (3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 445.63 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 40853463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).