(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

C22H26N4O3S2 — CID 41057979

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)Nc1nccs1
InChIInChI=1S/C22H26N4O3S2/c1-12(2)11-15(17(27)25-21-23-9-10-30-21)24-18(28)16-22(3,4)31-20-14-8-6-5-7-13(14)19(29)26(16)20/h5-10,12,15-16,20H,11H2,1-4H3,(H,24,28)(H,23,25,27)/t15-,16+,20+/m0/s1
InChIKeyMMDBQLGRUVQQNH-RZQQEMMASA-N
MW458.61 g/mol
LogP3.66
Rot. Bonds6

About (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

(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 (PubChem CID 41057979) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41057979
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)Nc1nccs1
InChIInChI=1S/C22H26N4O3S2/c1-12(2)11-15(17(27)25-21-23-9-10-30-21)24-18(28)16-22(3,4)31-20-14-8-6-5-7-13(14)19(29)26(16)20/h5-10,12,15-16,20H,11H2,1-4H3,(H,24,28)(H,23,25,27)/t15-,16+,20+/m0/s1
InChIKeyMMDBQLGRUVQQNH-RZQQEMMASA-N
XLogP3.66
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40944879
(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,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
(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,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
(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
(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
(3S,9bS)-N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 163023250
(2S)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-phenylpropanoate
CID 7094854

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)Nc1nccs1.
What is the InChIKey of (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?
The InChIKey is MMDBQLGRUVQQNH-RZQQEMMASA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-12(2)11-15(17(27)25-21-23-9-10-30-21)24-18(28)16-22(3,4)31-20-14-8-6-5-7-13(14)19(29)26(16)20/h5-10,12,15-16,20H,11H2,1-4H3,(H,24,28)(H,23,25,27)/t15-,16+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.61 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41057979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).