3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C34H38N8O6S — CID 138809501

About 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 138809501) has the molecular formula C34H38N8O6S and a molecular weight of 686.80 g/mol. Its IUPAC name is 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

• Compound Name: 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
• PubChem CID: 138809501
• Molecular Formula: C34H38N8O6S
• Molecular Weight: 686.80 g/mol
• Exact Mass: 686.26
• IUPAC Name: 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
• SMILES: CSc1ncccc1C(=O)N1CCNC(=O)Cn2cnc3c2CCN(C(=O)Cc2cc(C)no2)C3c2cccc(c2)OCCCNC(=O)C1
• InChI: InChI=1S/C34H38N8O6S/c1-22-16-25(48-39-22)18-30(45)42-13-9-27-31-32(42)23-6-3-7-24(17-23)47-15-5-11-35-28(43)19-40(14-12-36-29(44)20-41(27)21-38-31)34(46)26-8-4-10-37-33(26)49-2/h3-4,6-8,10,16-17,21,32H,5,9,11-15,18-20H2,1-2H3,(H,35,43)(H,36,44)
• InChIKey: IWRAMQGBCCQUQH-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 164.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.80
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?

The IUPAC name of 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 138809501) is 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

What is the SMILES notation for 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?

The canonical SMILES for 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is CSc1ncccc1C(=O)N1CCNC(=O)Cn2cnc3c2CCN(C(=O)Cc2cc(C)no2)C3c2cccc(c2)OCCCNC(=O)C1.

What is the InChIKey of 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?

The InChIKey is IWRAMQGBCCQUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O6S/c1-22-16-25(48-39-22)18-30(45)42-13-9-27-31-32(42)23-6-3-7-24(17-23)47-15-5-11-35-28(43)19-40(14-12-36-29(44)20-41(27)21-38-31)34(46)26-8-4-10-37-33(26)49-2/h3-4,6-8,10,16-17,21,32H,5,9,11-15,18-20H2,1-2H3,(H,35,43)(H,36,44).

What are the key properties of 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?

3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 686.80 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(2-methylsulfanylpyridine-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 138809501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).