(2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid

C28H28N4O8 — CID 166457625

About (2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid

(2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid (PubChem CID 166457625) has the molecular formula C28H28N4O8 and a molecular weight of 548.55 g/mol. Its IUPAC name is (2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid
• PubChem CID: 166457625
• Molecular Formula: C28H28N4O8
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.19
• IUPAC Name: (2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid
• SMILES: CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N(C)[C@@H](C)C(=O)O)ccc32)cc1
• InChI: InChI=1S/C28H28N4O8/c1-15(24(34)35)29(5)27(38)39-19-10-11-20-22(14-19)40-28(3,4)21-12-13-30-25(36)31(26(37)32(30)23(20)21)18-8-6-17(7-9-18)16(2)33/h6-12,14-15,23H,13H2,1-5H3,(H,34,35)/t15-,23?/m0/s1
• InChIKey: ANDIRYNVDIKFIZ-NGMICRHFSA-N
• XLogP: 2.61
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid?

The IUPAC name of (2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid (CID 166457625) is (2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid?

The canonical SMILES for (2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N(C)[C@@H](C)C(=O)O)ccc32)cc1.

What is the InChIKey of (2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid?

The InChIKey is ANDIRYNVDIKFIZ-NGMICRHFSA-N. The full InChI is InChI=1S/C28H28N4O8/c1-15(24(34)35)29(5)27(38)39-19-10-11-20-22(14-19)40-28(3,4)21-12-13-30-25(36)31(26(37)32(30)23(20)21)18-8-6-17(7-9-18)16(2)33/h6-12,14-15,23H,13H2,1-5H3,(H,34,35)/t15-,23?/m0/s1.

What are the key properties of (2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid?

(2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid has a molecular weight of 548.55 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid is sourced from PubChem (CID 166457625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).