(2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H27N3O5S — CID 164679926

About (2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 164679926) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is (2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 164679926
• Molecular Formula: C21H27N3O5S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.17
• IUPAC Name: (2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCCCC(=O)N[C@@H](C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H27N3O5S/c1-4-5-11-13(25)22-14(12-9-7-6-8-10-12)17(26)23-15-18(27)24-16(20(28)29)21(2,3)30-19(15)24/h6-10,14-16,19H,4-5,11H2,1-3H3,(H,22,25)(H,23,26)(H,28,29)/t14-,15+,16-,19+/m1/s1
• InChIKey: RDLFHWLCFAIQSB-OLMMMNRUSA-N
• XLogP: 1.67
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 164679926) is (2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCCCC(=O)N[C@@H](C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1.

What is the InChIKey of (2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is RDLFHWLCFAIQSB-OLMMMNRUSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-4-5-11-13(25)22-14(12-9-7-6-8-10-12)17(26)23-15-18(27)24-16(20(28)29)21(2,3)30-19(15)24/h6-10,14-16,19H,4-5,11H2,1-3H3,(H,22,25)(H,23,26)(H,28,29)/t14-,15+,16-,19+/m1/s1.

What are the key properties of (2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 164679926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).