(7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one

C29H37N5O5 — CID 167661850

About (7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one

(7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one (PubChem CID 167661850) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is (7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one.

Molecular Properties

• Compound Name: (7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one
• PubChem CID: 167661850
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: (7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one
• SMILES: CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(-c4nnc(C)o4)cc(c31)CCCCCCCCO2
• InChI: InChI=1S/C29H37N5O5/c1-4-23(36)28-24-12-13-33(28)25(37)17-34-27-20(11-9-7-5-6-8-10-14-38-24)15-21(29-31-30-19(3)39-29)16-22(27)26(32-34)18(2)35/h15-16,24,28H,4-14,17H2,1-3H3/t24-,28-/m1/s1
• InChIKey: VREWSRLMKYRGDK-UFHPHHKVSA-N
• XLogP: 4.46
• TPSA: 120.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one?

The IUPAC name of (7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one (CID 167661850) is (7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one.

What is the SMILES notation for (7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one?

The canonical SMILES for (7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one is CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(-c4nnc(C)o4)cc(c31)CCCCCCCCO2.

What is the InChIKey of (7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one?

The InChIKey is VREWSRLMKYRGDK-UFHPHHKVSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-4-23(36)28-24-12-13-33(28)25(37)17-34-27-20(11-9-7-5-6-8-10-14-38-24)15-21(29-31-30-19(3)39-29)16-22(27)26(32-34)18(2)35/h15-16,24,28H,4-14,17H2,1-3H3/t24-,28-/m1/s1.

What are the key properties of (7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one?

(7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one has a molecular weight of 535.65 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one is sourced from PubChem (CID 167661850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).