[1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate

C36H48BrClN8O4 — CID 59884602

IUPAC[1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1cn(CCCNC(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)NC(C)(C)C)cn1
InChIInChI=1S/C36H48BrClN8O4/c1-35(2,3)42-33(48)46-15-14-45(31-28-11-10-26(38)17-23(28)8-9-24-16-25(37)18-40-30(24)31)20-29(46)32(47)39-12-7-13-44-19-27(41-22-44)21-50-34(49)43-36(4,5)6/h10-11,16-19,22,29,31H,7-9,12-15,20-21H2,1-6H3,(H,39,47)(H,42,48)(H,43,49)/t29-,31?/m1/s1
InChIKeyLKNINQVKMSQGPY-FDOABKJOSA-N
MW772.19 g/mol
LogP5.61
Rot. Bonds8

About [1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate

[1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate (PubChem CID 59884602) has the molecular formula C36H48BrClN8O4 and a molecular weight of 772.19 g/mol. Its IUPAC name is [1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate
PubChem CID59884602
Molecular FormulaC36H48BrClN8O4
Molecular Weight772.19 g/mol
Exact Mass770.27
IUPAC Name[1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1cn(CCCNC(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)NC(C)(C)C)cn1
InChIInChI=1S/C36H48BrClN8O4/c1-35(2,3)42-33(48)46-15-14-45(31-28-11-10-26(38)17-23(28)8-9-24-16-25(37)18-40-30(24)31)20-29(46)32(47)39-12-7-13-44-19-27(41-22-44)21-50-34(49)43-36(4,5)6/h10-11,16-19,22,29,31H,7-9,12-15,20-21H2,1-6H3,(H,39,47)(H,42,48)(H,43,49)/t29-,31?/m1/s1
InChIKeyLKNINQVKMSQGPY-FDOABKJOSA-N
XLogP5.61
TPSA133.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.19
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate (CID 59884602) is [1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCc1cn(CCCNC(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)NC(C)(C)C)cn1.
What is the InChIKey of [1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate?
The InChIKey is LKNINQVKMSQGPY-FDOABKJOSA-N. The full InChI is InChI=1S/C36H48BrClN8O4/c1-35(2,3)42-33(48)46-15-14-45(31-28-11-10-26(38)17-23(28)8-9-24-16-25(37)18-40-30(24)31)20-29(46)32(47)39-12-7-13-44-19-27(41-22-44)21-50-34(49)43-36(4,5)6/h10-11,16-19,22,29,31H,7-9,12-15,20-21H2,1-6H3,(H,39,47)(H,42,48)(H,43,49)/t29-,31?/m1/s1.
What are the key properties of [1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate?
[1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate has a molecular weight of 772.19 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[(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-(tert-butylcarbamoyl)piperazine-2-carbonyl]amino]propyl]imidazol-4-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 59884602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).