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

C22H25N5O7S — CID 170456170

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

(2S,5R,6R)-6-[acetyl-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 170456170) has the molecular formula C22H25N5O7S and a molecular weight of 503.54 g/mol. Its IUPAC name is (2S,5R,6R)-6-[acetyl-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[acetyl-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 170456170
• Molecular Formula: C22H25N5O7S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.15
• IUPAC Name: (2S,5R,6R)-6-[acetyl-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(=O)N(C(=O)[C@H](NC(=O)N1CCNC1=O)c1ccccc1)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
• InChI: InChI=1S/C22H25N5O7S/c1-11(28)26(14-17(30)27-15(19(31)32)22(2,3)35-18(14)27)16(29)13(12-7-5-4-6-8-12)24-21(34)25-10-9-23-20(25)33/h4-8,13-15,18H,9-10H2,1-3H3,(H,23,33)(H,24,34)(H,31,32)/t13-,14-,15+,18-/m1/s1
• InChIKey: XWFHYFRCHORYBL-ZXFNITATSA-N
• XLogP: 0.35
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,5R,6R)-6-[acetyl-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 170456170) is (2S,5R,6R)-6-[acetyl-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)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 (2S,5R,6R)-6-[acetyl-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[acetyl-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)N(C(=O)[C@H](NC(=O)N1CCNC1=O)c1ccccc1)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.

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

The InChIKey is XWFHYFRCHORYBL-ZXFNITATSA-N. The full InChI is InChI=1S/C22H25N5O7S/c1-11(28)26(14-17(30)27-15(19(31)32)22(2,3)35-18(14)27)16(29)13(12-7-5-4-6-8-12)24-21(34)25-10-9-23-20(25)33/h4-8,13-15,18H,9-10H2,1-3H3,(H,23,33)(H,24,34)(H,31,32)/t13-,14-,15+,18-/m1/s1.

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

(2S,5R,6R)-6-[acetyl-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)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 503.54 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[acetyl-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)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 170456170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).