(2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H18N2O5S — CID 70347783

IUPAC(2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1cccc1C(=O)[C@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C15H18N2O5S/c1-15(2)11(14(21)22)17-12(20)8(13(17)23-15)10(19)9(18)7-5-4-6-16(7)3/h4-6,8,10-11,13,19H,1-3H3,(H,21,22)/t8-,10-,11+,13-/m1/s1
InChIKeyRIGYRCDYKQTBJJ-GMTLJSCSSA-N
MW338.39 g/mol
LogP0.33
Rot. Bonds4

About (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70347783) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70347783
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name(2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1cccc1C(=O)[C@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C15H18N2O5S/c1-15(2)11(14(21)22)17-12(20)8(13(17)23-15)10(19)9(18)7-5-4-6-16(7)3/h4-6,8,10-11,13,19H,1-3H3,(H,21,22)/t8-,10-,11+,13-/m1/s1
InChIKeyRIGYRCDYKQTBJJ-GMTLJSCSSA-N
XLogP0.33
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70347783) is (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cn1cccc1C(=O)[C@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RIGYRCDYKQTBJJ-GMTLJSCSSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-15(2)11(14(21)22)17-12(20)8(13(17)23-15)10(19)9(18)7-5-4-6-16(7)3/h4-6,8,10-11,13,19H,1-3H3,(H,21,22)/t8-,10-,11+,13-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70347783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).