[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] (2S)-2-acetamido-5-amino-5-oxopentanoate

C30H31N5O8 — CID 171472126

About [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] (2S)-2-acetamido-5-amino-5-oxopentanoate

[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] (2S)-2-acetamido-5-amino-5-oxopentanoate (PubChem CID 171472126) has the molecular formula C30H31N5O8 and a molecular weight of 589.61 g/mol. Its IUPAC name is [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] (2S)-2-acetamido-5-amino-5-oxopentanoate.

Molecular Properties

• Compound Name: [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] (2S)-2-acetamido-5-amino-5-oxopentanoate
• PubChem CID: 171472126
• Molecular Formula: C30H31N5O8
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.22
• IUPAC Name: [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] (2S)-2-acetamido-5-amino-5-oxopentanoate
• SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)Oc1ccc2c(c1)OC(C)(C)C1=CCn3c(=O)n(-c4ccc(C(C)=O)cc4)c(=O)n3C12
• InChI: InChI=1S/C30H31N5O8/c1-16(36)18-5-7-19(8-6-18)34-28(40)33-14-13-22-26(35(33)29(34)41)21-10-9-20(15-24(21)43-30(22,3)4)42-27(39)23(32-17(2)37)11-12-25(31)38/h5-10,13,15,23,26H,11-12,14H2,1-4H3,(H2,31,38)(H,32,37)/t23-,26?/m0/s1
• InChIKey: OKPKDKNXXNEVCV-ZZHFZYNASA-N
• XLogP: 1.38
• TPSA: 173.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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] (2S)-2-acetamido-5-amino-5-oxopentanoate?

The IUPAC name of [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] (2S)-2-acetamido-5-amino-5-oxopentanoate (CID 171472126) is [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] (2S)-2-acetamido-5-amino-5-oxopentanoate.

What is the SMILES notation for [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] (2S)-2-acetamido-5-amino-5-oxopentanoate?

The canonical SMILES for [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] (2S)-2-acetamido-5-amino-5-oxopentanoate is CC(=O)N[C@@H](CCC(N)=O)C(=O)Oc1ccc2c(c1)OC(C)(C)C1=CCn3c(=O)n(-c4ccc(C(C)=O)cc4)c(=O)n3C12.

What is the InChIKey of [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] (2S)-2-acetamido-5-amino-5-oxopentanoate?

The InChIKey is OKPKDKNXXNEVCV-ZZHFZYNASA-N. The full InChI is InChI=1S/C30H31N5O8/c1-16(36)18-5-7-19(8-6-18)34-28(40)33-14-13-22-26(35(33)29(34)41)21-10-9-20(15-24(21)43-30(22,3)4)42-27(39)23(32-17(2)37)11-12-25(31)38/h5-10,13,15,23,26H,11-12,14H2,1-4H3,(H2,31,38)(H,32,37)/t23-,26?/m0/s1.

What are the key properties of [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] (2S)-2-acetamido-5-amino-5-oxopentanoate?

[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] (2S)-2-acetamido-5-amino-5-oxopentanoate has a molecular weight of 589.61 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [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] (2S)-2-acetamido-5-amino-5-oxopentanoate is sourced from PubChem (CID 171472126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).