(3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione

C28H33N3O6 — CID 137343168

About (3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione

(3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione (PubChem CID 137343168) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is (3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione.

Molecular Properties

• Compound Name: (3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
• PubChem CID: 137343168
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: (3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
• SMILES: COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)C3CCC3)C[C@@H]1NC(=O)CC2
• InChI: InChI=1S/C28H33N3O6/c1-35-24-13-18-7-11-23(24)36-17-27(33)29-14-19-5-9-21(10-6-19)37-25-16-31(28(34)20-3-2-4-20)15-22(25)30-26(32)12-8-18/h5-7,9-11,13,20,22,25H,2-4,8,12,14-17H2,1H3,(H,29,33)(H,30,32)/t22-,25-/m0/s1
• InChIKey: JRYQSOHOVXFDJI-DHLKQENFSA-N
• XLogP: 2.21
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The IUPAC name of (3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione (CID 137343168) is (3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione.

What is the SMILES notation for (3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The canonical SMILES for (3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione is COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)C3CCC3)C[C@@H]1NC(=O)CC2.

What is the InChIKey of (3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The InChIKey is JRYQSOHOVXFDJI-DHLKQENFSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-35-24-13-18-7-11-23(24)36-17-27(33)29-14-19-5-9-21(10-6-19)37-25-16-31(28(34)20-3-2-4-20)15-22(25)30-26(32)12-8-18/h5-7,9-11,13,20,22,25H,2-4,8,12,14-17H2,1H3,(H,29,33)(H,30,32)/t22-,25-/m0/s1.

What are the key properties of (3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

(3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione has a molecular weight of 507.59 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione is sourced from PubChem (CID 137343168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).