6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C20H25N5O6S — CID 10647783

About 6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10647783) has the molecular formula C20H25N5O6S and a molecular weight of 463.52 g/mol. Its IUPAC name is 6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 10647783
• Molecular Formula: C20H25N5O6S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.15
• IUPAC Name: 6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)SC2C(NC(=O)C(NC(=O)CNC(=O)CN)c3ccccc3)C(=O)N2C1C(=O)O
• InChI: InChI=1S/C20H25N5O6S/c1-20(2)15(19(30)31)25-17(29)14(18(25)32-20)24-16(28)13(10-6-4-3-5-7-10)23-12(27)9-22-11(26)8-21/h3-7,13-15,18H,8-9,21H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)(H,30,31)
• InChIKey: LVBZTHGSCFQGRY-UHFFFAOYSA-N
• XLogP: -1.45
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10647783) is 6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for 6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NC(=O)C(NC(=O)CNC(=O)CN)c3ccccc3)C(=O)N2C1C(=O)O.

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

The InChIKey is LVBZTHGSCFQGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6S/c1-20(2)15(19(30)31)25-17(29)14(18(25)32-20)24-16(28)13(10-6-4-3-5-7-10)23-12(27)9-22-11(26)8-21/h3-7,13-15,18H,8-9,21H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)(H,30,31).

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

6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 463.52 g/mol, XLogP of -1.45, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10647783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).