tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate

C36H49FN8O5 — CID 176773883

About tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 176773883) has the molecular formula C36H49FN8O5 and a molecular weight of 692.84 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 176773883
• Molecular Formula: C36H49FN8O5
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.38
• IUPAC Name: tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: C[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2c1cc(Cc1ccc(F)cc1)c1nnc(C(N)=O)n21
• InChI: InChI=1S/C36H49FN8O5/c1-22-16-42(27(17-41-12-13-49-20-23(41)2)18-43(22)34(48)50-35(3,4)5)19-29(46)44-21-36(6,7)30-28(44)15-25(14-24-8-10-26(37)11-9-24)32-39-40-33(31(38)47)45(30)32/h8-11,15,22-23,27H,12-14,16-21H2,1-7H3,(H2,38,47)/t22-,23-,27+/m1/s1
• InChIKey: TZNABUYIIPDKHB-NOTUOJBMSA-N
• XLogP: 3.21
• TPSA: 138.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate (CID 176773883) is tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate is C[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2c1cc(Cc1ccc(F)cc1)c1nnc(C(N)=O)n21.

What is the InChIKey of tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is TZNABUYIIPDKHB-NOTUOJBMSA-N. The full InChI is InChI=1S/C36H49FN8O5/c1-22-16-42(27(17-41-12-13-49-20-23(41)2)18-43(22)34(48)50-35(3,4)5)19-29(46)44-21-36(6,7)30-28(44)15-25(14-24-8-10-26(37)11-9-24)32-39-40-33(31(38)47)45(30)32/h8-11,15,22-23,27H,12-14,16-21H2,1-7H3,(H2,38,47)/t22-,23-,27+/m1/s1.

What are the key properties of tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 692.84 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176773883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).