benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate

C30H29N3O7 — CID 70595100

About benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate

benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70595100) has the molecular formula C30H29N3O7 and a molecular weight of 543.58 g/mol. Its IUPAC name is benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70595100
• Molecular Formula: C30H29N3O7
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.20
• IUPAC Name: benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COc1cccc(CC(=O)N2CC3[C@H](NC(=O)COc4ccccc4)C(=O)N3C2C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C30H29N3O7/c1-38-23-14-8-11-21(15-23)16-26(35)32-17-24-27(31-25(34)19-39-22-12-6-3-7-13-22)29(36)33(24)28(32)30(37)40-18-20-9-4-2-5-10-20/h2-15,24,27-28H,16-19H2,1H3,(H,31,34)/t24?,27-,28?/m0/s1
• InChIKey: IBMGAFAWJXIIHY-NYHDQHHUSA-N
• XLogP: 1.92
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 70595100) is benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate is COc1cccc(CC(=O)N2CC3[C@H](NC(=O)COc4ccccc4)C(=O)N3C2C(=O)OCc2ccccc2)c1.

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

The InChIKey is IBMGAFAWJXIIHY-NYHDQHHUSA-N. The full InChI is InChI=1S/C30H29N3O7/c1-38-23-14-8-11-21(15-23)16-26(35)32-17-24-27(31-25(34)19-39-22-12-6-3-7-13-22)29(36)33(24)28(32)30(37)40-18-20-9-4-2-5-10-20/h2-15,24,27-28H,16-19H2,1H3,(H,31,34)/t24?,27-,28?/m0/s1.

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

benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 543.58 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70595100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).