tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate

C31H38BrClN6O4 — CID 71168007

IUPACtert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@]2(C)c3ccc(Cl)cc3CCc3cc(Br)c[n+]([O-])c32)[C@@H](C(=O)NCCCn2ccnc2)C1
InChIInChI=1S/C31H38BrClN6O4/c1-30(2,3)43-29(41)37-14-15-38(26(19-37)28(40)35-10-5-12-36-13-11-34-20-36)31(4)25-9-8-24(33)17-21(25)6-7-22-16-23(32)18-39(42)27(22)31/h8-9,11,13,16-18,20,26H,5-7,10,12,14-15,19H2,1-4H3,(H,35,40)/t26-,31-/m1/s1
InChIKeyXTDCPTCUUBFUPU-MXBOTTGLSA-N
MW674.04 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate

tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate (PubChem CID 71168007) has the molecular formula C31H38BrClN6O4 and a molecular weight of 674.04 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate
PubChem CID71168007
Molecular FormulaC31H38BrClN6O4
Molecular Weight674.04 g/mol
Exact Mass672.18
IUPAC Nametert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@]2(C)c3ccc(Cl)cc3CCc3cc(Br)c[n+]([O-])c32)[C@@H](C(=O)NCCCn2ccnc2)C1
InChIInChI=1S/C31H38BrClN6O4/c1-30(2,3)43-29(41)37-14-15-38(26(19-37)28(40)35-10-5-12-36-13-11-34-20-36)31(4)25-9-8-24(33)17-21(25)6-7-22-16-23(32)18-39(42)27(22)31/h8-9,11,13,16-18,20,26H,5-7,10,12,14-15,19H2,1-4H3,(H,35,40)/t26-,31-/m1/s1
InChIKeyXTDCPTCUUBFUPU-MXBOTTGLSA-N
XLogP4.42
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.04
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate (CID 71168007) is tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@]2(C)c3ccc(Cl)cc3CCc3cc(Br)c[n+]([O-])c32)[C@@H](C(=O)NCCCn2ccnc2)C1.
What is the InChIKey of tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is XTDCPTCUUBFUPU-MXBOTTGLSA-N. The full InChI is InChI=1S/C31H38BrClN6O4/c1-30(2,3)43-29(41)37-14-15-38(26(19-37)28(40)35-10-5-12-36-13-11-34-20-36)31(4)25-9-8-24(33)17-21(25)6-7-22-16-23(32)18-39(42)27(22)31/h8-9,11,13,16-18,20,26H,5-7,10,12,14-15,19H2,1-4H3,(H,35,40)/t26-,31-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate?
tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 674.04 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(2R)-6-bromo-13-chloro-2-methyl-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 71168007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).