(2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H25N3O6S — CID 70602460

IUPAC(2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1cccc(OC)c1-c1onc(C)c1NC1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C21H25N3O6S/c1-10-14(15(30-23-10)13-11(28-5)8-7-9-12(13)29-6)22-21(4)18(27)24-16(17(25)26)20(2,3)31-19(21)24/h7-9,16,19,22H,1-6H3,(H,25,26)/t16-,19+,21?/m0/s1
InChIKeyALRZUCWUUBNTOW-FZWXSHBKSA-N
MW447.51 g/mol
LogP2.98
Rot. Bonds6

About (2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70602460) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is (2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70602460
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name(2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1cccc(OC)c1-c1onc(C)c1NC1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C21H25N3O6S/c1-10-14(15(30-23-10)13-11(28-5)8-7-9-12(13)29-6)22-21(4)18(27)24-16(17(25)26)20(2,3)31-19(21)24/h7-9,16,19,22H,1-6H3,(H,25,26)/t16-,19+,21?/m0/s1
InChIKeyALRZUCWUUBNTOW-FZWXSHBKSA-N
XLogP2.98
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-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-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70602460) is (2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1cccc(OC)c1-c1onc(C)c1NC1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ALRZUCWUUBNTOW-FZWXSHBKSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-10-14(15(30-23-10)13-11(28-5)8-7-9-12(13)29-6)22-21(4)18(27)24-16(17(25)26)20(2,3)31-19(21)24/h7-9,16,19,22H,1-6H3,(H,25,26)/t16-,19+,21?/m0/s1.
What are the key properties of (2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 447.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70602460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).