(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

C27H33N3O3S — CID 40826463

IUPAC(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
SMILESCc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)cc1
InChIInChI=1S/C27H33N3O3S/c1-16(2)14-21(23(31)28-15-18-12-10-17(3)11-13-18)29-24(32)22-27(4,5)34-26-20-9-7-6-8-19(20)25(33)30(22)26/h6-13,16,21-22,26H,14-15H2,1-5H3,(H,28,31)(H,29,32)/t21-,22+,26-/m0/s1
InChIKeyUUJQROBTMIJLHN-VRUMLPLGSA-N
MW479.65 g/mol
LogP4.19
Rot. Bonds7

About (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

(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 (PubChem CID 40826463) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40826463
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name(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
SMILESCc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)cc1
InChIInChI=1S/C27H33N3O3S/c1-16(2)14-21(23(31)28-15-18-12-10-17(3)11-13-18)29-24(32)22-27(4,5)34-26-20-9-7-6-8-19(20)25(33)30(22)26/h6-13,16,21-22,26H,14-15H2,1-5H3,(H,28,31)(H,29,32)/t21-,22+,26-/m0/s1
InChIKeyUUJQROBTMIJLHN-VRUMLPLGSA-N
XLogP4.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
2,2-dimethyl-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4588285
(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)-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40962855
(3R,9bS)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853384
(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
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4970576
2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 71710444
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is UUJQROBTMIJLHN-VRUMLPLGSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-16(2)14-21(23(31)28-15-18-12-10-17(3)11-13-18)29-24(32)22-27(4,5)34-26-20-9-7-6-8-19(20)25(33)30(22)26/h6-13,16,21-22,26H,14-15H2,1-5H3,(H,28,31)(H,29,32)/t21-,22+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.65 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40826463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).