(11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

C32H36N6O5 — CID 157012666

About (11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

(11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (PubChem CID 157012666) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is (11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

Molecular Properties

• Compound Name: (11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
• PubChem CID: 157012666
• Molecular Formula: C32H36N6O5
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.27
• IUPAC Name: (11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
• SMILES: CC(C)C[C@H]1NC(=O)CN(C(=O)c2ccc(-c3cnco3)cc2)CCCOc2cccc(c2)-c2nccn2CCNC1=O
• InChI: InChI=1S/C32H36N6O5/c1-22(2)17-27-31(40)35-12-15-37-14-11-34-30(37)25-5-3-6-26(18-25)42-16-4-13-38(20-29(39)36-27)32(41)24-9-7-23(8-10-24)28-19-33-21-43-28/h3,5-11,14,18-19,21-22,27H,4,12-13,15-17,20H2,1-2H3,(H,35,40)(H,36,39)/t27-/m1/s1
• InChIKey: NLHAROLUUNXEEQ-HHHXNRCGSA-N
• XLogP: 3.78
• TPSA: 131.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

The IUPAC name of (11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (CID 157012666) is (11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

What is the SMILES notation for (11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

The canonical SMILES for (11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is CC(C)C[C@H]1NC(=O)CN(C(=O)c2ccc(-c3cnco3)cc2)CCCOc2cccc(c2)-c2nccn2CCNC1=O.

What is the InChIKey of (11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

The InChIKey is NLHAROLUUNXEEQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-22(2)17-27-31(40)35-12-15-37-14-11-34-30(37)25-5-3-6-26(18-25)42-16-4-13-38(20-29(39)36-27)32(41)24-9-7-23(8-10-24)28-19-33-21-43-28/h3,5-11,14,18-19,21-22,27H,4,12-13,15-17,20H2,1-2H3,(H,35,40)(H,36,39)/t27-/m1/s1.

What are the key properties of (11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

(11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione has a molecular weight of 584.68 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is sourced from PubChem (CID 157012666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).