(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate

C60H67Br2Cl2N9O7 — CID 160566870

About (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate

(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 160566870) has the molecular formula C60H67Br2Cl2N9O7 and a molecular weight of 1256.97 g/mol. Its IUPAC name is (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate
• PubChem CID: 160566870
• Molecular Formula: C60H67Br2Cl2N9O7
• Molecular Weight: 1256.97 g/mol
• Exact Mass: 1253.29
• IUPAC Name: (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCC(Cc1ccccc1)c1cnc[nH]1.CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)O
• InChI: InChI=1S/C36H40BrClN6O3.C24H27BrClN3O4/c1-36(2,3)47-35(46)44-14-13-43(33-29-12-11-28(38)17-24(29)9-10-25-16-27(37)19-40-32(25)33)21-31(44)34(45)41-18-26(30-20-39-22-42-30)15-23-7-5-4-6-8-23;1-24(2,3)33-23(32)29-9-8-28(13-19(29)22(30)31)21-18-7-6-17(26)11-14(18)4-5-15-10-16(25)12-27-20(15)21/h4-8,11-12,16-17,19-20,22,26,31,33H,9-10,13-15,18,21H2,1-3H3,(H,39,42)(H,41,45);6-7,10-12,19,21H,4-5,8-9,13H2,1-3H3,(H,30,31)/t26?,31-,33?;19-,21?/m11/s1
• InChIKey: RAANBEHCDOFJPZ-VKPBUMHZSA-N
• XLogP: 11.16
• TPSA: 186.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.97
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate?

The IUPAC name of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate (CID 160566870) is (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate.

What is the SMILES notation for (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate?

The canonical SMILES for (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCC(Cc1ccccc1)c1cnc[nH]1.CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)O.

What is the InChIKey of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate?

The InChIKey is RAANBEHCDOFJPZ-VKPBUMHZSA-N. The full InChI is InChI=1S/C36H40BrClN6O3.C24H27BrClN3O4/c1-36(2,3)47-35(46)44-14-13-43(33-29-12-11-28(38)17-24(29)9-10-25-16-27(37)19-40-32(25)33)21-31(44)34(45)41-18-26(30-20-39-22-42-30)15-23-7-5-4-6-8-23;1-24(2,3)33-23(32)29-9-8-28(13-19(29)22(30)31)21-18-7-6-17(26)11-14(18)4-5-15-10-16(25)12-27-20(15)21/h4-8,11-12,16-17,19-20,22,26,31,33H,9-10,13-15,18,21H2,1-3H3,(H,39,42)(H,41,45);6-7,10-12,19,21H,4-5,8-9,13H2,1-3H3,(H,30,31)/t26?,31-,33?;19-,21?/m11/s1.

What are the key properties of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate?

(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 1256.97 g/mol, XLogP of 11.16, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 160566870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).