(1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione

C33H37N7O5 — CID 167601555

About (1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione

(1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione (PubChem CID 167601555) has the molecular formula C33H37N7O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is (1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione.

Molecular Properties

• Compound Name: (1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
• PubChem CID: 167601555
• Molecular Formula: C33H37N7O5
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.29
• IUPAC Name: (1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
• SMILES: CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(-c5cnc6cc(C)nn6c5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C33H37N7O5/c1-4-26(42)25-12-33-13-27(33)40(25)30(44)17-39-32-22(14-35-29(43)7-5-6-8-45-18-33)10-21(11-24(32)31(37-39)20(3)41)23-15-34-28-9-19(2)36-38(28)16-23/h9-11,15-16,25,27H,4-8,12-14,17-18H2,1-3H3,(H,35,43)/t25-,27+,33-/m0/s1
• InChIKey: GKYVFJXYJNUSTM-PHZRBTHJSA-N
• XLogP: 3.41
• TPSA: 140.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

The IUPAC name of (1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione (CID 167601555) is (1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione.

What is the SMILES notation for (1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

The canonical SMILES for (1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione is CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(-c5cnc6cc(C)nn6c5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

The InChIKey is GKYVFJXYJNUSTM-PHZRBTHJSA-N. The full InChI is InChI=1S/C33H37N7O5/c1-4-26(42)25-12-33-13-27(33)40(25)30(44)17-39-32-22(14-35-29(43)7-5-6-8-45-18-33)10-21(11-24(32)31(37-39)20(3)41)23-15-34-28-9-19(2)36-38(28)16-23/h9-11,15-16,25,27H,4-8,12-14,17-18H2,1-3H3,(H,35,43)/t25-,27+,33-/m0/s1.

What are the key properties of (1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

(1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione has a molecular weight of 611.70 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione is sourced from PubChem (CID 167601555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).