4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid

C28H31N3O6 — CID 122165148

About 4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid

4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid (PubChem CID 122165148) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid
• PubChem CID: 122165148
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: 4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)cc1
• InChI: InChI=1S/C28H31N3O6/c32-26-24-18-30(17-19-8-10-20(11-9-19)28(34)35)13-14-31(24)27(33)23-6-1-2-7-25(23)36-15-12-21-4-3-5-22(37-21)16-29-26/h1-3,5-11,21-22,24H,4,12-18H2,(H,29,32)(H,34,35)/t21-,22-,24-/m0/s1
• InChIKey: SBYKJOILHCQSAP-FIXSFTCYSA-N
• XLogP: 2.32
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid (CID 122165148) is 4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)cc1.

What is the InChIKey of 4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid?

The InChIKey is SBYKJOILHCQSAP-FIXSFTCYSA-N. The full InChI is InChI=1S/C28H31N3O6/c32-26-24-18-30(17-19-8-10-20(11-9-19)28(34)35)13-14-31(24)27(33)23-6-1-2-7-25(23)36-15-12-21-4-3-5-22(37-21)16-29-26/h1-3,5-11,21-22,24H,4,12-18H2,(H,29,32)(H,34,35)/t21-,22-,24-/m0/s1.

What are the key properties of 4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid?

4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid has a molecular weight of 505.57 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid is sourced from PubChem (CID 122165148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).