(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

C23H39N3O7SSi — CID 67136328

IUPAC(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@]1(C2CCN(C(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C23H39N3O7SSi/c1-22(2,3)33-20(30)24-23(13-17-26(19(23)29)16(14-34-17)18(27)28)15-7-9-25(10-8-15)21(31)32-11-12-35(4,5)6/h15-17H,7-14H2,1-6H3,(H,24,30)(H,27,28)/t16-,17-,23-/m0/s1
InChIKeyUZSHEQXNVDELOO-QQMNAOGKSA-N
MW529.73 g/mol
LogP3.20
Rot. Bonds6

About (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (PubChem CID 67136328) has the molecular formula C23H39N3O7SSi and a molecular weight of 529.73 g/mol. Its IUPAC name is (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
PubChem CID67136328
Molecular FormulaC23H39N3O7SSi
Molecular Weight529.73 g/mol
Exact Mass529.23
IUPAC Name(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@]1(C2CCN(C(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C23H39N3O7SSi/c1-22(2,3)33-20(30)24-23(13-17-26(19(23)29)16(14-34-17)18(27)28)15-7-9-25(10-8-15)21(31)32-11-12-35(4,5)6/h15-17H,7-14H2,1-6H3,(H,24,30)(H,27,28)/t16-,17-,23-/m0/s1
InChIKeyUZSHEQXNVDELOO-QQMNAOGKSA-N
XLogP3.20
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid with MolForge

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Related Compounds

2-trimethylsilylethyl 4-[(3R,6S,7aS)-3-carboxyoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 67136330
[4-[(3R,6S,7aS)-3-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]piperidin-1-yl] 2-trimethylsilylethyl carbonate
CID 67137243
2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate
CID 67137354
2-trimethylsilylethyl 4-[(3R,6S,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 67137367
(3r,6r,7As)-6-tert-butoxycarbonylamino-5-oxo-6-[1-(2-trimethylsilanyl-ethoxycarbonyl)piperidin-4-ylmethyl]hexahydropyrrolo[2,1-b]thiazole-3-carboxylic acid
CID 67137775
2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-carboxyoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate
CID 67137777
2-Trimethylsilanylethyl 4-((3r,6s,7as)-6-tert-butoxycarbonylamino-3-cyano-5-oxohexahydropyrrolo[2,1-b]thiazol-6-yl)piperidine-1-carboxylate
CID 69651157
(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 69651210
2-Trimethylsilanylethyl 4-((3r,6r,7as)-6-tert-butoxycarbonylamino-3-carbamoyl-5-oxohexahydropyrrolo[2,1-b]thiazol-6-ylmethyl)piperidine-1-carboxylate
CID 69651241
2-trimethylsilylethyl 4-[[(3R,6S,7aS)-3-carbamoyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate
CID 69651245
2-Trimethylsilanylethyl 4-((3r,6r,7as)-6-tert-butoxycarbonylamino-3-cyano-5-oxohexahydropyrrolo[2,1-b]thiazol-6-ylmethyl)piperidine-1-carboxylate
CID 69651246
2-trimethylsilylethyl 4-[[(3R,6S,7aS)-3-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate
CID 69651249

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The IUPAC name of (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (CID 67136328) is (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is CC(C)(C)OC(=O)N[C@]1(C2CCN(C(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The InChIKey is UZSHEQXNVDELOO-QQMNAOGKSA-N. The full InChI is InChI=1S/C23H39N3O7SSi/c1-22(2,3)33-20(30)24-23(13-17-26(19(23)29)16(14-34-17)18(27)28)15-7-9-25(10-8-15)21(31)32-11-12-35(4,5)6/h15-17H,7-14H2,1-6H3,(H,24,30)(H,27,28)/t16-,17-,23-/m0/s1.
What are the key properties of (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid has a molecular weight of 529.73 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 67136328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).