(3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C28H35N3O3S — CID 163082651

IUPAC(3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C28H35N3O3S/c1-17(2)22(24(32)29-18(3)15-16-19-11-7-6-8-12-19)30-25(33)23-28(4,5)35-27-21-14-10-9-13-20(21)26(34)31(23)27/h6-14,17-18,22-23,27H,15-16H2,1-5H3,(H,29,32)(H,30,33)/t18-,22-,23-,27-/m0/s1
InChIKeyWYENAOCVRLHAJH-CXZWWHDOSA-N
MW493.67 g/mol
LogP4.31
Rot. Bonds8

About (3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 163082651) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is (3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID163082651
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name(3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C28H35N3O3S/c1-17(2)22(24(32)29-18(3)15-16-19-11-7-6-8-12-19)30-25(33)23-28(4,5)35-27-21-14-10-9-13-20(21)26(34)31(23)27/h6-14,17-18,22-23,27H,15-16H2,1-5H3,(H,29,32)(H,30,33)/t18-,22-,23-,27-/m0/s1
InChIKeyWYENAOCVRLHAJH-CXZWWHDOSA-N
XLogP4.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-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)-4-phenylbutan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7092723
(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,3R)-2-[[(2S)-2-[[(3S,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 163075405
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
(2S)-2-[[(2S,3S)-2-[[(3S,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 124861372
(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,3R)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoic acid
CID 7094693
(3R,9bR)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853490
(3R,9bS)-N-[(1S)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxo-1-phenylethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853691
(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
(3R)-N-[(2S,3R)-1-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 56951774
(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

Frequently Asked Questions

What is the IUPAC name of (3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 163082651) is (3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](C)CCc1ccccc1.
What is the InChIKey of (3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is WYENAOCVRLHAJH-CXZWWHDOSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-17(2)22(24(32)29-18(3)15-16-19-11-7-6-8-12-19)30-25(33)23-28(4,5)35-27-21-14-10-9-13-20(21)26(34)31(23)27/h6-14,17-18,22-23,27H,15-16H2,1-5H3,(H,29,32)(H,30,33)/t18-,22-,23-,27-/m0/s1.
What are the key properties of (3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 493.67 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 163082651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).