(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide

C23H35F3N4O6S — CID 54636609

About (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide

(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide (PubChem CID 54636609) has the molecular formula C23H35F3N4O6S and a molecular weight of 552.62 g/mol. Its IUPAC name is (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide.

Molecular Properties

• Compound Name: (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
• PubChem CID: 54636609
• Molecular Formula: C23H35F3N4O6S
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.22
• IUPAC Name: (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
• SMILES: CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H]1C
• InChI: InChI=1S/C23H35F3N4O6S/c1-6-9-27-22(32)30-11-15(2)20(35-5)12-29(4)21(31)18-10-17(7-8-19(18)36-13-16(30)3)28-37(33,34)14-23(24,25)26/h7-8,10,15-16,20,28H,6,9,11-14H2,1-5H3,(H,27,32)/t15-,16+,20+/m1/s1
• InChIKey: AHURKXLRCBKEKM-GUXCAODWSA-N
• XLogP: 2.92
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

The IUPAC name of (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide (CID 54636609) is (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide.

What is the SMILES notation for (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

The canonical SMILES for (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide is CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H]1C.

What is the InChIKey of (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

The InChIKey is AHURKXLRCBKEKM-GUXCAODWSA-N. The full InChI is InChI=1S/C23H35F3N4O6S/c1-6-9-27-22(32)30-11-15(2)20(35-5)12-29(4)21(31)18-10-17(7-8-19(18)36-13-16(30)3)28-37(33,34)14-23(24,25)26/h7-8,10,15-16,20,28H,6,9,11-14H2,1-5H3,(H,27,32)/t15-,16+,20+/m1/s1.

What are the key properties of (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide has a molecular weight of 552.62 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide is sourced from PubChem (CID 54636609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).