8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide

C38H39N5O4 — CID 164612767

About 8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide

8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide (PubChem CID 164612767) has the molecular formula C38H39N5O4 and a molecular weight of 629.76 g/mol. Its IUPAC name is 8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide.

Molecular Properties

• Compound Name: 8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
• PubChem CID: 164612767
• Molecular Formula: C38H39N5O4
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.30
• IUPAC Name: 8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
• SMILES: CC(C)(C)NC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C38H39N5O4/c1-38(2,3)39-37(45)36-31-11-7-10-30(23-31)29-14-18-34(19-15-29)47-26-32-25-42(41-40-32)20-21-46-33-16-12-27(13-17-33)22-35(44)43(36)24-28-8-5-4-6-9-28/h4-19,23,25,36H,20-22,24,26H2,1-3H3,(H,39,45)
• InChIKey: WHZACPJBIJCYCW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?

The IUPAC name of 8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide (CID 164612767) is 8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide.

What is the SMILES notation for 8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?

The canonical SMILES for 8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide is CC(C)(C)NC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1Cc1ccccc1.

What is the InChIKey of 8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?

The InChIKey is WHZACPJBIJCYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O4/c1-38(2,3)39-37(45)36-31-11-7-10-30(23-31)29-14-18-34(19-15-29)47-26-32-25-42(41-40-32)20-21-46-33-16-12-27(13-17-33)22-35(44)43(36)24-28-8-5-4-6-9-28/h4-19,23,25,36H,20-22,24,26H2,1-3H3,(H,39,45).

What are the key properties of 8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?

8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide has a molecular weight of 629.76 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide is sourced from PubChem (CID 164612767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).