(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

C24H33N3O5S — CID 163075405

IUPAC(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
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C)C(=O)O
InChIInChI=1S/C24H33N3O5S/c1-7-13(4)17(23(31)32)26-19(28)16(12(2)3)25-20(29)18-24(5,6)33-22-15-11-9-8-10-14(15)21(30)27(18)22/h8-13,16-18,22H,7H2,1-6H3,(H,25,29)(H,26,28)(H,31,32)/t13-,16+,17+,18+,22-/m1/s1
InChIKeyROKFAKIIYIXKKP-QZMAFHSYSA-N
MW475.61 g/mol
LogP2.79
Rot. Bonds8

About (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

(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 (PubChem CID 163075405) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163075405
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name(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
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C)C(=O)O
InChIInChI=1S/C24H33N3O5S/c1-7-13(4)17(23(31)32)26-19(28)16(12(2)3)25-20(29)18-24(5,6)33-22-15-11-9-8-10-14(15)21(30)27(18)22/h8-13,16-18,22H,7H2,1-6H3,(H,25,29)(H,26,28)(H,31,32)/t13-,16+,17+,18+,22-/m1/s1
InChIKeyROKFAKIIYIXKKP-QZMAFHSYSA-N
XLogP2.79
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
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
2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid
CID 4966657
(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
(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,9bS)-N-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 95374240
(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,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40826429

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is ROKFAKIIYIXKKP-QZMAFHSYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-7-13(4)17(23(31)32)26-19(28)16(12(2)3)25-20(29)18-24(5,6)33-22-15-11-9-8-10-14(15)21(30)27(18)22/h8-13,16-18,22H,7H2,1-6H3,(H,25,29)(H,26,28)(H,31,32)/t13-,16+,17+,18+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.61 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163075405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).