8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide

C39H41N5O4 — CID 164618459

IUPAC8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide
SMILESCC(C)(C)NC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C39H41N5O4/c1-39(2,3)40-38(46)37-32-12-7-11-31(24-32)30-15-19-35(20-16-30)48-27-33-26-43(42-41-33)21-8-22-47-34-17-13-28(14-18-34)23-36(45)44(37)25-29-9-5-4-6-10-29/h4-7,9-20,24,26,37H,8,21-23,25,27H2,1-3H3,(H,40,46)
InChIKeyDTXHGSZKXHZGAV-UHFFFAOYSA-N
MW643.79 g/mol
LogP6.53
Rot. Bonds3

About 8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide

8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide (PubChem CID 164618459) has the molecular formula C39H41N5O4 and a molecular weight of 643.79 g/mol. Its IUPAC name is 8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide.

Molecular Properties

Compound Name8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide
PubChem CID164618459
Molecular FormulaC39H41N5O4
Molecular Weight643.79 g/mol
Exact Mass643.32
IUPAC Name8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide
SMILESCC(C)(C)NC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C39H41N5O4/c1-39(2,3)40-38(46)37-32-12-7-11-31(24-32)30-15-19-35(20-16-30)48-27-33-26-43(42-41-33)21-8-22-47-34-17-13-28(14-18-34)23-36(45)44(37)25-29-9-5-4-6-10-29/h4-7,9-20,24,26,37H,8,21-23,25,27H2,1-3H3,(H,40,46)
InChIKeyDTXHGSZKXHZGAV-UHFFFAOYSA-N
XLogP6.53
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide?
The IUPAC name of 8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide (CID 164618459) is 8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide.
What is the SMILES notation for 8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide?
The canonical SMILES for 8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide is CC(C)(C)NC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)CC(=O)N1Cc1ccccc1.
What is the InChIKey of 8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide?
The InChIKey is DTXHGSZKXHZGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O4/c1-39(2,3)40-38(46)37-32-12-7-11-31(24-32)30-15-19-35(20-16-30)48-27-33-26-43(42-41-33)21-8-22-47-34-17-13-28(14-18-34)23-36(45)44(37)25-29-9-5-4-6-10-29/h4-7,9-20,24,26,37H,8,21-23,25,27H2,1-3H3,(H,40,46).
What are the key properties of 8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide?
8-benzyl-N-tert-butyl-9-oxo-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide has a molecular weight of 643.79 g/mol, XLogP of 6.53, 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-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide is sourced from PubChem (CID 164618459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).