ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate

C28H36BrN3O6 — CID 66963109

IUPACethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC(Br)c1ccc3ccnc(c3c1)O2
InChIInChI=1S/C28H36BrN3O6/c1-5-36-26(34)22-15-19-16-32(22)25(33)23(28(2,3)4)31-27(35)37-13-7-6-8-21(29)18-10-9-17-11-12-30-24(38-19)20(17)14-18/h9-12,14,19,21-23H,5-8,13,15-16H2,1-4H3,(H,31,35)/t19-,21?,22+,23-/m1/s1
InChIKeyZDGQGUQLYQFCRJ-YQAIZRMESA-N
MW590.52 g/mol
LogP4.91
Rot. Bonds2

About ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate

ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate (PubChem CID 66963109) has the molecular formula C28H36BrN3O6 and a molecular weight of 590.52 g/mol. Its IUPAC name is ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate
PubChem CID66963109
Molecular FormulaC28H36BrN3O6
Molecular Weight590.52 g/mol
Exact Mass589.18
IUPAC Nameethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC(Br)c1ccc3ccnc(c3c1)O2
InChIInChI=1S/C28H36BrN3O6/c1-5-36-26(34)22-15-19-16-32(22)25(33)23(28(2,3)4)31-27(35)37-13-7-6-8-21(29)18-10-9-17-11-12-30-24(38-19)20(17)14-18/h9-12,14,19,21-23H,5-8,13,15-16H2,1-4H3,(H,31,35)/t19-,21?,22+,23-/m1/s1
InChIKeyZDGQGUQLYQFCRJ-YQAIZRMESA-N
XLogP4.91
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate?
The IUPAC name of ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate (CID 66963109) is ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate.
What is the SMILES notation for ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate?
The canonical SMILES for ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate is CCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC(Br)c1ccc3ccnc(c3c1)O2.
What is the InChIKey of ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate?
The InChIKey is ZDGQGUQLYQFCRJ-YQAIZRMESA-N. The full InChI is InChI=1S/C28H36BrN3O6/c1-5-36-26(34)22-15-19-16-32(22)25(33)23(28(2,3)4)31-27(35)37-13-7-6-8-21(29)18-10-9-17-11-12-30-24(38-19)20(17)14-18/h9-12,14,19,21-23H,5-8,13,15-16H2,1-4H3,(H,31,35)/t19-,21?,22+,23-/m1/s1.
What are the key properties of ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate?
ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate has a molecular weight of 590.52 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate is sourced from PubChem (CID 66963109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).