(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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide

C32H37BrClF3N8O3 — CID 59884540

IUPAC(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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCCCn1ccnc1NC(=O)C(F)(F)F
InChIInChI=1S/C32H37BrClF3N8O3/c1-31(2,3)42-30(48)45-14-13-44(26-23-8-7-22(34)16-19(23)5-6-20-15-21(33)17-40-25(20)26)18-24(45)27(46)38-9-4-11-43-12-10-39-29(43)41-28(47)32(35,36)37/h7-8,10,12,15-17,24,26H,4-6,9,11,13-14,18H2,1-3H3,(H,38,46)(H,42,48)(H,39,41,47)/t24-,26?/m1/s1
InChIKeyJJOKLHWEBMGYBT-RMVMEJTISA-N
MW754.05 g/mol
LogP5.08
Rot. Bonds7

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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide

(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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide (PubChem CID 59884540) has the molecular formula C32H37BrClF3N8O3 and a molecular weight of 754.05 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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide.

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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide
PubChem CID59884540
Molecular FormulaC32H37BrClF3N8O3
Molecular Weight754.05 g/mol
Exact Mass752.18
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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCCCn1ccnc1NC(=O)C(F)(F)F
InChIInChI=1S/C32H37BrClF3N8O3/c1-31(2,3)42-30(48)45-14-13-44(26-23-8-7-22(34)16-19(23)5-6-20-15-21(33)17-40-25(20)26)18-24(45)27(46)38-9-4-11-43-12-10-39-29(43)41-28(47)32(35,36)37/h7-8,10,12,15-17,24,26H,4-6,9,11,13-14,18H2,1-3H3,(H,38,46)(H,42,48)(H,39,41,47)/t24-,26?/m1/s1
InChIKeyJJOKLHWEBMGYBT-RMVMEJTISA-N
XLogP5.08
TPSA124.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.05
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide with MolForge

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Related Compounds

(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
CID 9809959
(2S)-1-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide
CID 11399390
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-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
CID 44406950
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-N-cyclohexyl-2-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-1,2-dicarboxamide
CID 44407046
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-N-cycloheptyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide
CID 44407047
4-(3-Bromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)-N1-cyclohexyl-N2-[2-(1H-imidazol-5-yl)ethyl]-1,2-piperazinedicarboxamide
CID 44407105
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-N-(cyclohexylmethyl)-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide
CID 44407151
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-N-cyclopentyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide
CID 44407155
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-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide
CID 24809846
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyano-N'-(3-imidazol-1-ylpropyl)piperidine-1-carboximidamide
CID 44370720
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyano-N'-[2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboximidamide
CID 44370726
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-N-butyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide
CID 44406942

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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide?
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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide (CID 59884540) 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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide.
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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide?
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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide is CC(C)(C)NC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCCCn1ccnc1NC(=O)C(F)(F)F.
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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide?
The InChIKey is JJOKLHWEBMGYBT-RMVMEJTISA-N. The full InChI is InChI=1S/C32H37BrClF3N8O3/c1-31(2,3)42-30(48)45-14-13-44(26-23-8-7-22(34)16-19(23)5-6-20-15-21(33)17-40-25(20)26)18-24(45)27(46)38-9-4-11-43-12-10-39-29(43)41-28(47)32(35,36)37/h7-8,10,12,15-17,24,26H,4-6,9,11,13-14,18H2,1-3H3,(H,38,46)(H,42,48)(H,39,41,47)/t24-,26?/m1/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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide?
(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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide has a molecular weight of 754.05 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide is sourced from PubChem (CID 59884540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).