(3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C23H31N3O3S2 — CID 41057933

IUPAC(3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NC1CCCC1
InChIInChI=1S/C23H31N3O3S2/c1-23(2)18(26-21(29)15-10-6-7-11-16(15)22(26)31-23)20(28)25-17(12-13-30-3)19(27)24-14-8-4-5-9-14/h6-7,10-11,14,17-18,22H,4-5,8-9,12-13H2,1-3H3,(H,24,27)(H,25,28)/t17-,18+,22-/m0/s1
InChIKeyCFPMLKNOQUURBW-SVMVAKDDSA-N
MW461.65 g/mol
LogP3.33
Rot. Bonds7

About (3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 41057933) has the molecular formula C23H31N3O3S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is (3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID41057933
Molecular FormulaC23H31N3O3S2
Molecular Weight461.65 g/mol
Exact Mass461.18
IUPAC Name(3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NC1CCCC1
InChIInChI=1S/C23H31N3O3S2/c1-23(2)18(26-21(29)15-10-6-7-11-16(15)22(26)31-23)20(28)25-17(12-13-30-3)19(27)24-14-8-4-5-9-14/h6-7,10-11,14,17-18,22H,4-5,8-9,12-13H2,1-3H3,(H,24,27)(H,25,28)/t17-,18+,22-/m0/s1
InChIKeyCFPMLKNOQUURBW-SVMVAKDDSA-N
XLogP3.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 41057933) is (3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NC1CCCC1.
What is the InChIKey of (3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is CFPMLKNOQUURBW-SVMVAKDDSA-N. The full InChI is InChI=1S/C23H31N3O3S2/c1-23(2)18(26-21(29)15-10-6-7-11-16(15)22(26)31-23)20(28)25-17(12-13-30-3)19(27)24-14-8-4-5-9-14/h6-7,10-11,14,17-18,22H,4-5,8-9,12-13H2,1-3H3,(H,24,27)(H,25,28)/t17-,18+,22-/m0/s1.
What are the key properties of (3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 461.65 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 41057933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).