benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate

C23H23N3O5 — CID 70596066

About benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate

benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70596066) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70596066
• Molecular Formula: C23H23N3O5
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.16
• IUPAC Name: benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(=O)N1CC2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N2C1C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23N3O5/c1-14-8-10-17(11-9-14)20(28)24-19-18-12-25(15(2)27)21(26(18)22(19)29)23(30)31-13-16-6-4-3-5-7-16/h3-11,18-19,21H,12-13H2,1-2H3,(H,24,28)/t18?,19-,21?/m1/s1
• InChIKey: GFVYOYXDKJUDHD-OBXNSHGQSA-N
• XLogP: 1.24
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 70596066) is benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)N1CC2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N2C1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is GFVYOYXDKJUDHD-OBXNSHGQSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14-8-10-17(11-9-14)20(28)24-19-18-12-25(15(2)27)21(26(18)22(19)29)23(30)31-13-16-6-4-3-5-7-16/h3-11,18-19,21H,12-13H2,1-2H3,(H,24,28)/t18?,19-,21?/m1/s1.

What are the key properties of benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6R)-3-acetyl-6-[(4-methylbenzoyl)amino]-7-oxo-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70596066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).