(8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C31H32N4O7 — CID 162515470

About (8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 162515470) has the molecular formula C31H32N4O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is (8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 162515470
• Molecular Formula: C31H32N4O7
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.23
• IUPAC Name: (8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: CC(=O)Nc1cccc(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(Oc4ccccc4)cc2)OCCO3)c1
• InChI: InChI=1S/C31H32N4O7/c1-21(36)34-24-7-5-6-22(16-24)18-32-30(39)27-17-31(40-14-15-41-31)20-35(27)28(37)19-33-29(38)23-10-12-26(13-11-23)42-25-8-3-2-4-9-25/h2-13,16,27H,14-15,17-20H2,1H3,(H,32,39)(H,33,38)(H,34,36)/t27-/m0/s1
• InChIKey: ZECJUBTZDFMRTQ-MHZLTWQESA-N
• XLogP: 2.83
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 162515470) is (8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is CC(=O)Nc1cccc(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(Oc4ccccc4)cc2)OCCO3)c1.

What is the InChIKey of (8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is ZECJUBTZDFMRTQ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32N4O7/c1-21(36)34-24-7-5-6-22(16-24)18-32-30(39)27-17-31(40-14-15-41-31)20-35(27)28(37)19-33-29(38)23-10-12-26(13-11-23)42-25-8-3-2-4-9-25/h2-13,16,27H,14-15,17-20H2,1H3,(H,32,39)(H,33,38)(H,34,36)/t27-/m0/s1.

What are the key properties of (8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 572.62 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 162515470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).