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

C24H41N3O7SSi — CID 67137775

IUPAC(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@]1(CC2CCN(C(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C24H41N3O7SSi/c1-23(2,3)34-21(31)25-24(14-18-27(20(24)30)17(15-35-18)19(28)29)13-16-7-9-26(10-8-16)22(32)33-11-12-36(4,5)6/h16-18H,7-15H2,1-6H3,(H,25,31)(H,28,29)/t17-,18-,24+/m0/s1
InChIKeyLOPTYJREIIJRRY-LLJLJFOGSA-N
MW543.76 g/mol
LogP3.59
Rot. Bonds7

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

(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (PubChem CID 67137775) has the molecular formula C24H41N3O7SSi and a molecular weight of 543.76 g/mol. Its IUPAC name is (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
PubChem CID67137775
Molecular FormulaC24H41N3O7SSi
Molecular Weight543.76 g/mol
Exact Mass543.24
IUPAC Name(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@]1(CC2CCN(C(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C24H41N3O7SSi/c1-23(2,3)34-21(31)25-24(14-18-27(20(24)30)17(15-35-18)19(28)29)13-16-7-9-26(10-8-16)22(32)33-11-12-36(4,5)6/h16-18H,7-15H2,1-6H3,(H,25,31)(H,28,29)/t17-,18-,24+/m0/s1
InChIKeyLOPTYJREIIJRRY-LLJLJFOGSA-N
XLogP3.59
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.76
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The IUPAC name of (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (CID 67137775) is (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is CC(C)(C)OC(=O)N[C@]1(CC2CCN(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,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The InChIKey is LOPTYJREIIJRRY-LLJLJFOGSA-N. The full InChI is InChI=1S/C24H41N3O7SSi/c1-23(2,3)34-21(31)25-24(14-18-27(20(24)30)17(15-35-18)19(28)29)13-16-7-9-26(10-8-16)22(32)33-11-12-36(4,5)6/h16-18H,7-15H2,1-6H3,(H,25,31)(H,28,29)/t17-,18-,24+/m0/s1.
What are the key properties of (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid has a molecular weight of 543.76 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 67137775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).