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

C24H30N4O6S — CID 70604237

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

(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70604237) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)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-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 70604237
• Molecular Formula: C24H30N4O6S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.19
• IUPAC Name: (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(=CC(=O)N1CCOCC1)N(C(=O)C(N)c1ccccc1)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
• InChI: InChI=1S/C24H30N4O6S/c1-14(13-16(29)26-9-11-34-12-10-26)27(20(30)17(25)15-7-5-4-6-8-15)18-21(31)28-19(23(32)33)24(2,3)35-22(18)28/h4-8,13,17-19,22H,9-12,25H2,1-3H3,(H,32,33)/t17?,18-,19+,22-/m1/s1
• InChIKey: YHNBLMZFPIQYBG-SOUXKNCUSA-N
• XLogP: 0.79
• TPSA: 133.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)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-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70604237) is (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)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-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)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-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=CC(=O)N1CCOCC1)N(C(=O)C(N)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-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is YHNBLMZFPIQYBG-SOUXKNCUSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-14(13-16(29)26-9-11-34-12-10-26)27(20(30)17(25)15-7-5-4-6-8-15)18-21(31)28-19(23(32)33)24(2,3)35-22(18)28/h4-8,13,17-19,22H,9-12,25H2,1-3H3,(H,32,33)/t17?,18-,19+,22-/m1/s1.

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

(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 502.59 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70604237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).