(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione

C28H36N4O5 — CID 167540950

About (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione (PubChem CID 167540950) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
• PubChem CID: 167540950
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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(NC)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C28H36N4O5/c1-4-23(34)22-11-28-12-24(28)32(22)26(36)15-31-14-21(17(2)33)20-10-19(29-3)9-18(27(20)31)13-30-25(35)7-5-6-8-37-16-28/h9-10,14,22,24,29H,4-8,11-13,15-16H2,1-3H3,(H,30,35)/t22-,24+,28-/m0/s1
• InChIKey: PDYQZFISUFUSDS-SAYMBASOSA-N
• XLogP: 3.04
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione (CID 167540950) is (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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(NC)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

The InChIKey is PDYQZFISUFUSDS-SAYMBASOSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-4-23(34)22-11-28-12-24(28)32(22)26(36)15-31-14-21(17(2)33)20-10-19(29-3)9-18(27(20)31)13-30-25(35)7-5-6-8-37-16-28/h9-10,14,22,24,29H,4-8,11-13,15-16H2,1-3H3,(H,30,35)/t22-,24+,28-/m0/s1.

What are the key properties of (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione has a molecular weight of 508.62 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione is sourced from PubChem (CID 167540950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).