(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

C28H33N3O5S — CID 40853524

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H33N3O5S/c1-16(2)14-20(23(32)30-21(27(35)36)15-17-10-6-5-7-11-17)29-24(33)22-28(3,4)37-26-19-13-9-8-12-18(19)25(34)31(22)26/h5-13,16,20-22,26H,14-15H2,1-4H3,(H,29,33)(H,30,32)(H,35,36)/t20-,21-,22+,26-/m0/s1
InChIKeyPZFUOFXCIAKGCY-IFOBJOEFSA-N
MW523.66 g/mol
LogP3.38
Rot. Bonds9

About (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

(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 (PubChem CID 40853524) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40853524
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H33N3O5S/c1-16(2)14-20(23(32)30-21(27(35)36)15-17-10-6-5-7-11-17)29-24(33)22-28(3,4)37-26-19-13-9-8-12-18(19)25(34)31(22)26/h5-13,16,20-22,26H,14-15H2,1-4H3,(H,29,33)(H,30,32)(H,35,36)/t20-,21-,22+,26-/m0/s1
InChIKeyPZFUOFXCIAKGCY-IFOBJOEFSA-N
XLogP3.38
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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
(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-[(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
(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
(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,9bS)-2,2-dimethyl-N-[(2S)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 98205494

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is PZFUOFXCIAKGCY-IFOBJOEFSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-16(2)14-20(23(32)30-21(27(35)36)15-17-10-6-5-7-11-17)29-24(33)22-28(3,4)37-26-19-13-9-8-12-18(19)25(34)31(22)26/h5-13,16,20-22,26H,14-15H2,1-4H3,(H,29,33)(H,30,32)(H,35,36)/t20-,21-,22+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 523.66 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40853524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).