(1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one

C33H41N5O3 — CID 167708514

About (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one

(1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (PubChem CID 167708514) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one.

Molecular Properties

• Compound Name: (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
• PubChem CID: 167708514
• Molecular Formula: C33H41N5O3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.32
• IUPAC Name: (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
• SMILES: CCC(=O)[C@@H]1C[C@]23CCCCCCCCCc4cc(-c5cnc(C)cn5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C33H41N5O3/c1-4-28(40)27-16-33-13-11-9-7-5-6-8-10-12-23-14-24(26-19-34-21(2)18-35-26)15-25-31(22(3)39)36-37(32(23)25)20-30(41)38(27)29(33)17-33/h14-15,18-19,27,29H,4-13,16-17,20H2,1-3H3/t27-,29+,33-/m0/s1
• InChIKey: XYEHCXDDEICJGD-UFPFOHJASA-N
• XLogP: 6.02
• TPSA: 98.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?

The IUPAC name of (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (CID 167708514) is (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one.

What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?

The canonical SMILES for (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one is CCC(=O)[C@@H]1C[C@]23CCCCCCCCCc4cc(-c5cnc(C)cn5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?

The InChIKey is XYEHCXDDEICJGD-UFPFOHJASA-N. The full InChI is InChI=1S/C33H41N5O3/c1-4-28(40)27-16-33-13-11-9-7-5-6-8-10-12-23-14-24(26-19-34-21(2)18-35-26)15-25-31(22(3)39)36-37(32(23)25)20-30(41)38(27)29(33)17-33/h14-15,18-19,27,29H,4-13,16-17,20H2,1-3H3/t27-,29+,33-/m0/s1.

What are the key properties of (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?

(1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one has a molecular weight of 555.72 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one is sourced from PubChem (CID 167708514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).