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

C31H44N6O5 — CID 157015702

About (11R)-11-(2-methylpropyl)-15-[3-(2-oxoazepan-1-yl)propanoyl]-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-[3-(2-oxoazepan-1-yl)propanoyl]-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 157015702) has the molecular formula C31H44N6O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is (11R)-11-(2-methylpropyl)-15-[3-(2-oxoazepan-1-yl)propanoyl]-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-[3-(2-oxoazepan-1-yl)propanoyl]-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: 157015702
• Molecular Formula: C31H44N6O5
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.34
• IUPAC Name: (11R)-11-(2-methylpropyl)-15-[3-(2-oxoazepan-1-yl)propanoyl]-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)CCN2CCCCCC2=O)CCCOc2cccc(c2)-c2nccn2CCNC1=O
• InChI: InChI=1S/C31H44N6O5/c1-23(2)20-26-31(41)33-13-18-36-17-12-32-30(36)24-8-6-9-25(21-24)42-19-7-15-37(22-27(38)34-26)29(40)11-16-35-14-5-3-4-10-28(35)39/h6,8-9,12,17,21,23,26H,3-5,7,10-11,13-16,18-20,22H2,1-2H3,(H,33,41)(H,34,38)/t26-/m1/s1
• InChIKey: MKMKWLKQBHUYPR-AREMUKBSSA-N
• XLogP: 2.60
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2-methylpropyl)-15-[3-(2-oxoazepan-1-yl)propanoyl]-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-[3-(2-oxoazepan-1-yl)propanoyl]-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 157015702) is (11R)-11-(2-methylpropyl)-15-[3-(2-oxoazepan-1-yl)propanoyl]-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-[3-(2-oxoazepan-1-yl)propanoyl]-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-[3-(2-oxoazepan-1-yl)propanoyl]-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)CCN2CCCCCC2=O)CCCOc2cccc(c2)-c2nccn2CCNC1=O.

What is the InChIKey of (11R)-11-(2-methylpropyl)-15-[3-(2-oxoazepan-1-yl)propanoyl]-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 MKMKWLKQBHUYPR-AREMUKBSSA-N. The full InChI is InChI=1S/C31H44N6O5/c1-23(2)20-26-31(41)33-13-18-36-17-12-32-30(36)24-8-6-9-25(21-24)42-19-7-15-37(22-27(38)34-26)29(40)11-16-35-14-5-3-4-10-28(35)39/h6,8-9,12,17,21,23,26H,3-5,7,10-11,13-16,18-20,22H2,1-2H3,(H,33,41)(H,34,38)/t26-/m1/s1.

What are the key properties of (11R)-11-(2-methylpropyl)-15-[3-(2-oxoazepan-1-yl)propanoyl]-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-[3-(2-oxoazepan-1-yl)propanoyl]-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 580.73 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-(2-methylpropyl)-15-[3-(2-oxoazepan-1-yl)propanoyl]-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 157015702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).