(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione

C78H92N14O8 — CID 157223714

About (1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione

(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione (PubChem CID 157223714) has the molecular formula C78H92N14O8 and a molecular weight of 1353.68 g/mol. Its IUPAC name is (1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione.

Molecular Properties

• Compound Name: (1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione
• PubChem CID: 157223714
• Molecular Formula: C78H92N14O8
• Molecular Weight: 1353.68 g/mol
• Exact Mass: 1352.72
• IUPAC Name: (1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione
• SMILES: [H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc2c1NCC(=O)N1[C@@H](C(=O)Cc3nc(C)ccc3C)C[C@]3(C[C@@H]13)CN(C)C(=O)CCCC=CC2.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc2c1NCC(=O)N1[C@@H](C(=O)Cc3nc(C)ccc3C)C[C@]3(C[C@@H]13)CN(C)C(=O)CCCCCC2
• InChI: InChI=1S/C39H47N7O4.C39H45N7O4/c2*1-23-12-13-24(2)44-31(23)16-33(48)32-17-39-18-34(39)46(32)36(50)21-43-38-27(10-8-6-7-9-11-35(49)45(5)22-39)14-28(15-30(38)37(40)25(3)47)29-19-41-26(4)42-20-29/h12-15,19-20,32,34,40,43H,6-11,16-18,21-22H2,1-5H3;6,8,12-15,19-20,32,34,40,43H,7,9-11,16-18,21-22H2,1-5H3/b40-37+;8-6?,40-37+/t2*32-,34-,39+/m11/s1
• InChIKey: ATHIZQKWPVJEOA-LNVAZGKFSA-N
• XLogP: 9.71
• TPSA: 298.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.68
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione?

The IUPAC name of (1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione (CID 157223714) is (1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione.

What is the SMILES notation for (1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione?

The canonical SMILES for (1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione is [H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc2c1NCC(=O)N1[C@@H](C(=O)Cc3nc(C)ccc3C)C[C@]3(C[C@@H]13)CN(C)C(=O)CCCC=CC2.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc2c1NCC(=O)N1[C@@H](C(=O)Cc3nc(C)ccc3C)C[C@]3(C[C@@H]13)CN(C)C(=O)CCCCCC2.

What is the InChIKey of (1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione?

The InChIKey is ATHIZQKWPVJEOA-LNVAZGKFSA-N. The full InChI is InChI=1S/C39H47N7O4.C39H45N7O4/c2*1-23-12-13-24(2)44-31(23)16-33(48)32-17-39-18-34(39)46(32)36(50)21-43-38-27(10-8-6-7-9-11-35(49)45(5)22-39)14-28(15-30(38)37(40)25(3)47)29-19-41-26(4)42-20-29/h12-15,19-20,32,34,40,43H,6-11,16-18,21-22H2,1-5H3;6,8,12-15,19-20,32,34,40,43H,7,9-11,16-18,21-22H2,1-5H3/b40-37+;8-6?,40-37+/t2*32-,34-,39+/m11/s1.

What are the key properties of (1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione?

(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione has a molecular weight of 1353.68 g/mol, XLogP of 9.71, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-8,11(16),12,14-tetraene-4,19-dione;(1R,21R,24R)-24-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-3-methyl-13-(2-methylpyrimidin-5-yl)-15-(2-oxopropanimidoyl)-3,17,20-triazatetracyclo[18.2.2.01,21.011,16]tetracosa-11(16),12,14-triene-4,19-dione is sourced from PubChem (CID 157223714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).