(1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one

C32H40N6O3 — CID 167708870

About (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[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-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (PubChem CID 167708870) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[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-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
• PubChem CID: 167708870
• Molecular Formula: C32H40N6O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.32
• IUPAC Name: (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[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@]23CNCCCCCCCc4cc(-c5cnc(C)cn5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C32H40N6O3/c1-4-27(40)26-14-32-15-28(32)38(26)29(41)18-37-31-22(10-8-6-5-7-9-11-33-19-32)12-23(25-17-34-20(2)16-35-25)13-24(31)30(36-37)21(3)39/h12-13,16-17,26,28,33H,4-11,14-15,18-19H2,1-3H3/t26-,28+,32-/m0/s1
• InChIKey: HMJANIUIPKCGFT-QRFYVXOVSA-N
• XLogP: 4.44
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[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-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (CID 167708870) is (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[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-3,17,18,21-tetrazapentacyclo[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-3,17,18,21-tetrazapentacyclo[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@]23CNCCCCCCCc4cc(-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-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?

The InChIKey is HMJANIUIPKCGFT-QRFYVXOVSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-4-27(40)26-14-32-15-28(32)38(26)29(41)18-37-31-22(10-8-6-5-7-9-11-33-19-32)12-23(25-17-34-20(2)16-35-25)13-24(31)30(36-37)21(3)39/h12-13,16-17,26,28,33H,4-11,14-15,18-19H2,1-3H3/t26-,28+,32-/m0/s1.

What are the key properties of (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[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-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one has a molecular weight of 556.71 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one is sourced from PubChem (CID 167708870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).