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

C19H19BrN2O5S — CID 57043828

IUPAC(2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1c(C(=O)C(O)C2(Br)C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]32)cc2ccccc21
InChIInChI=1S/C19H19BrN2O5S/c1-18(2)13(15(25)26)22-16(27)19(20,17(22)28-18)14(24)12(23)11-8-9-6-4-5-7-10(9)21(11)3/h4-8,13-14,17,24H,1-3H3,(H,25,26)/t13-,14?,17+,19?/m0/s1
InChIKeyPTEFYUYAABOEIG-PBCKZISKSA-N
MW467.34 g/mol
LogP2.00
Rot. Bonds4

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

(2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57043828) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-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)-6-bromo-6-[1-hydroxy-2-(1-methylindol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57043828
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name(2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1c(C(=O)C(O)C2(Br)C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]32)cc2ccccc21
InChIInChI=1S/C19H19BrN2O5S/c1-18(2)13(15(25)26)22-16(27)19(20,17(22)28-18)14(24)12(23)11-8-9-6-4-5-7-10(9)21(11)3/h4-8,13-14,17,24H,1-3H3,(H,25,26)/t13-,14?,17+,19?/m0/s1
InChIKeyPTEFYUYAABOEIG-PBCKZISKSA-N
XLogP2.00
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-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)-6-bromo-6-[1-hydroxy-2-(1-methylindol-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)-6-bromo-6-[1-hydroxy-2-(1-methylindol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57043828) is (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-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)-6-bromo-6-[1-hydroxy-2-(1-methylindol-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)-6-bromo-6-[1-hydroxy-2-(1-methylindol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cn1c(C(=O)C(O)C2(Br)C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]32)cc2ccccc21.
What is the InChIKey of (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is PTEFYUYAABOEIG-PBCKZISKSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-18(2)13(15(25)26)22-16(27)19(20,17(22)28-18)14(24)12(23)11-8-9-6-4-5-7-10(9)21(11)3/h4-8,13-14,17,24H,1-3H3,(H,25,26)/t13-,14?,17+,19?/m0/s1.
What are the key properties of (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-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 467.34 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-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 57043828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).