(13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C26H30N4OS2 — CID 41022138

About (13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

(13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 41022138) has the molecular formula C26H30N4OS2 and a molecular weight of 478.69 g/mol. Its IUPAC name is (13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

• Compound Name: (13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
• PubChem CID: 41022138
• Molecular Formula: C26H30N4OS2
• Molecular Weight: 478.69 g/mol
• Exact Mass: 478.19
• IUPAC Name: (13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
• SMILES: C=C(C)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C(C)(C)C)CC4
• InChI: InChI=1S/C26H30N4OS2/c1-16(2)15-32-25-28-27-24-29(14-17-9-7-6-8-10-17)22(31)21-19-12-11-18(26(3,4)5)13-20(19)33-23(21)30(24)25/h6-10,18H,1,11-15H2,2-5H3/t18-/m1/s1
• InChIKey: XZFVDWCTHXHUHA-GOSISDBHSA-N
• XLogP: 5.97
• TPSA: 52.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.69
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?

The IUPAC name of (13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 41022138) is (13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

What is the SMILES notation for (13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?

The canonical SMILES for (13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is C=C(C)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C(C)(C)C)CC4.

What is the InChIKey of (13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?

The InChIKey is XZFVDWCTHXHUHA-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30N4OS2/c1-16(2)15-32-25-28-27-24-29(14-17-9-7-6-8-10-17)22(31)21-19-12-11-18(26(3,4)5)13-20(19)33-23(21)30(24)25/h6-10,18H,1,11-15H2,2-5H3/t18-/m1/s1.

What are the key properties of (13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?

(13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 478.69 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 41022138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).